Nerol - Compound Card

Nerol

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Nerol

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles OC/C=C(\CCC=C(C)C)/C
InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
InChIKey GLZPCOQZEFWAFX-YFHOEESVSA-N
Formula C10H18O
HBA 1
HBD 1
MW 154.25
Rotatable Bonds 4
TPSA 20.23
LogP 2.67
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.6
Exact Mass 154.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Gynandropsis gynandra Capparaceae Plantae 190802

Showing of synonyms

  • Lwande W, Ndakala AJ, et al. (1999). Gynandropsis gynandra essential oil and its constituents as tick (Rhipicephalus appendiculatus) repellents. Phytochemistry,1999,50(3),401-405. [View] [PubMed]
Pubchem: 643820
Kegg Ligand: C09871
Chebi: 29452
Nmrshiftdb2: 10018379
Metabolights: MTBLC29452
Pdb Ligand: NZZ
Bindingdb: 50036946
CPRiL: 2478

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.24
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.46
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.21

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.31
Plasma Protein Binding
25.22
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.56
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.63
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.94
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.86
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
1.19
Rat (Acute)
1.74
Rat (Chronic Oral)
1.8
Fathead Minnow
4.18
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
235.08
Hydration Free Energy
-4.71
Log(D) at pH=7.4
1.6
Log(P)
3.03
Log S
-2.64
Log(Vapor Pressure)
-1.57
Melting Point
-20.32
pKa Acid
11.45
pKa Basic
6.98
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.9393
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.9393
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.9276
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.9276
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9174
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9174
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9126
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9126
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8867
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8867
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8720
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8720
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8518
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8518
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8438
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8438
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8401
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8401
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8314
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8314
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8035
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8035
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7993
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7993
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7943
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7943
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7867
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7867
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7862
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7862
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7810
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7810
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7808
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7808
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7805
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7805
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7802
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7802
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7784
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7784
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7766
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7766
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7743
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7743
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7716
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7716
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7705
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7705
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7702
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7702
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7701
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7701
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7687
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7687
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7675
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7675
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7672
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7672
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7672
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7672
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7669
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7669
Glucocorticoid receptor P04150 GCR_HUMAN Homo sapiens 3 0.7661
Glucocorticoid receptor P04150 GCR_HUMAN Homo sapiens 3 0.7661
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7659
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7659
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7652
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7652
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7650
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7650
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7649
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7649
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7641
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7641
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7635
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7635
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7632
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7632
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7621
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7621
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7599
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7599
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7599
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7599
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7594
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7594
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7590
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7590
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7583
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7583
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7555
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7555
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7547
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7547
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7536
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7536
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7526
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7526
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7503
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7503
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7497
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7497
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7495
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7495
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7494
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7494
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7493
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7493
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7490
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7490
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.7473
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.7473
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7411
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7411
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7361
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7361
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7345
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7345
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7337
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7337
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7332
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7332
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7327
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7327
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7325
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7325
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7325
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7325
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7282
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7282
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7217
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7217
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7214
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7214
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7210
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7210
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7204
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7204
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7197
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7197
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7190
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7190
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7185
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7185
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7173
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7173
Peroxisome proliferator-activated receptor alpha Q07869 PPARA_HUMAN Homo sapiens 3 0.7171
Peroxisome proliferator-activated receptor alpha Q07869 PPARA_HUMAN Homo sapiens 3 0.7171
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7164
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7164
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7137
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7137
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7125
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7125
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7124
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7124
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7116
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7116
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7106
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7106
Glucocorticoid receptor P04150 GCR_HUMAN Homo sapiens 3 0.7097
Glucocorticoid receptor P04150 GCR_HUMAN Homo sapiens 3 0.7097
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7093
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7093
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7092
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7092
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7066
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7066
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7058
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7058
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7051
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7051
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7046
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7046
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7030
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7030
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7011
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7011
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7010
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7010

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