Trans-carveol - Compound Card

Trans-carveol

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Trans-carveol

Structure
Zoomed Structure
  • Family: Plantae - Cupressaceae
  • 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+/m0/s1
InChIKey BAVONGHXFVOKBV-VHSXEESVSA-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 Cupressus arizonica Cupressaceae Plantae 49011

Showing of synonyms

  • Cheraif I, Jannet HB, et al. (2007). Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene. Biochemical Systematics and Ecology,2007,35,813 -820. [View]
Pubchem: 443178
Kegg Ligand: C11409
Chebi: 15388
Nmrshiftdb2: 70129484
Metabolights: MTBLC15388

No compound-protein relationship available.

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 152.24 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.64
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
-2.91

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.22
Plasma Protein Binding
40.25
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
8.68
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
3.98
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
-0.88
Rat (Acute)
1.7
Rat (Chronic Oral)
1.83
Fathead Minnow
3.78
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
229.89
Hydration Free Energy
-4.68
Log(D) at pH=7.4
1.59
Log(P)
3.22
Log S
-2.12
Log(Vapor Pressure)
-1.21
Melting Point
39.03
pKa Acid
11.97
pKa Basic
5.82
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 0.9606
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.9606
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9074
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9074
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8830
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8830
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8768
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8768
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8246
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8246
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.8078
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.8078
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7999
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7999
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7980
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7980
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7976
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7976
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7967
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7967
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7944
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7944
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7916
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7916
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7899
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7899
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7837
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7837
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7812
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7812
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 C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7795
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7795
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7769
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7769
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7766
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7766
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7763
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7763
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7761
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7761
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7757
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7757
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7756
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7756
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7753
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7753
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7745
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7745
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7718
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7718
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7706
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7706
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7705
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7705
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7696
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7696
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7689
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7689
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7675
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7675
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7670
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7670
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7668
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7668
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7667
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7667
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7658
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7658
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7634
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7634
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7628
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7628
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7624
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7624
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7616
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7616
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.7614
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.7614
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7609
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7609
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7606
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7606
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7585
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7585
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7563
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7563
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7559
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7559
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7558
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7558
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7551
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7551
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7521
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7521
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7516
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7516
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7459
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7459
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7454
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7454
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7452
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7452
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7449
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7449
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7431
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7431
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7389
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7389
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7360
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7360
Cholesterol oxidase P22637 CHOD_BREST Brevibacterium sterolicum 3 0.7359
Cholesterol oxidase P22637 CHOD_BREST Brevibacterium sterolicum 3 0.7359
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7345
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7345
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7334
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7334
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7329
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7329
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7318
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7318
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7301
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7301
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7292
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7292
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7278
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7278
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7270
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7270
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7245
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7245
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7236
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7236
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7225
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7225
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7224
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7224
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7198
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7198
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7171
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7171
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7151
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7151
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7134
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7134
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7128
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7128
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7063
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7063
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7034
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7034
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 2 0.7034
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 2 0.7034
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7030
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7030
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7016
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7016
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7010
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7010
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7007
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7007
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7004
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7004

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