Trans-carveol - Compound Card

Trans-carveol

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Trans-carveol

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles CC(=C)[C@@H]1CC=C([C@H](C1)O)C
InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1
InChIKey BAVONGHXFVOKBV-ZJUUUORDSA-N
Formula C10H16O
HBA 1
HBD 1
MW 152.24
Rotatable Bonds 1
TPSA 20.23
LogP 2.28
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.6
Exact Mass 152.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artemisia herba-alba Asteraceae Plantae 72329

Showing of synonyms

  • Belhattab R, Amor L, et al. (2014). Essential oil from Artemisia herba-alba Asso grown wild in Algeria: variability assessment and comparison with an updated literature survey.. Arabian Journal of Chemistry,2014,7,243-251. [View]
Pubchem: 94221
Kegg Ligand: C00964
Chebi: 15389
Nmrshiftdb2: 60018930
Metabolights: MTBLC15389

No compound-protein relationship available.

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 152.24 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.62
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.64
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.89

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.22
Plasma Protein Binding
40.23
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
8.69
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.12
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.84
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.05
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
-0.56
Rat (Acute)
1.68
Rat (Chronic Oral)
1.83
Fathead Minnow
3.77
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
227.39
Hydration Free Energy
-4.69
Log(D) at pH=7.4
1.68
Log(P)
3.07
Log S
-1.95
Log(Vapor Pressure)
-1.2
Melting Point
52.61
pKa Acid
11.97
pKa Basic
5.87
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.9627
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.9627
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9046
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9046
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8875
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8875
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.8578
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.8578
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8511
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8511
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8022
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8022
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7984
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7984
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7938
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7938
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7936
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7936
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7906
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7906
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7893
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7893
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7888
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7888
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7848
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7848
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7834
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7834
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7829
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7829
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7828
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7828
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7804
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7804
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7776
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7776
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7775
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7775
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7763
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7763
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7755
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7755
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7753
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7753
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7752
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7752
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7746
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7746
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7724
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7724
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7707
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7707
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7703
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7703
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7686
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7686
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7683
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7683
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7672
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7672
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7661
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7661
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7652
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7652
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7647
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7647
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7634
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7634
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7634
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7634
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7620
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7620
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7608
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7608
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7606
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7606
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7604
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7604
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7598
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7598
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7561
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7561
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7560
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7560
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7556
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7556
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7554
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7554
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7547
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7547
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7506
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7506
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7503
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7503
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7501
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7501
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7497
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7497
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7461
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7461
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7457
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7457
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.7423
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.7423
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7362
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7362
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7361
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7361
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7356
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7356
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7354
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7354
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7346
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7346
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7303
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7303
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7298
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7298
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7289
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7289
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7279
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7279
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7273
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7273
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7243
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7243
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7236
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7236
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7224
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7224
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7211
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7211
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7205
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7205
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7200
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7200
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7131
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7131
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7129
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7129
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7113
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7113
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7111
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7111
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7101
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7101
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7094
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7094
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7059
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7059
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7034
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7034
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7018
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7018

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