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10-alpha-hydroxyoplopan-4-one
- Family: Animalia - Alcyoniidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC([C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O)C |
|---|---|
| InChI | InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1 |
| InChIKey | WLXJHVQYKOJBBN-NJVJYBDUSA-N |
| Formula | C15H26O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 238.37 |
| Rotatable Bonds | 2 |
| TPSA | 37.3 |
| LogP | 3.03 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 238.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sarcophyton glaucum | Alcyoniidae | Animalia | 70919 |
Showing of synonyms
10-alpha-hydroxyoplopan-4-one
Oplopanone
Oplopanon
(-)-Oplopanone
1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
DTXSID80172633
1-((1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone
10alpha-Hydroxyoplopan-4-one
10I+--Hydroxyoplopan-4-one
DTXCID0095124
1911-78-0
1-[[(1S,3AALPHA,7ABETA)-OCTAHYDRO-4BETA-HYDROXY-4-METHYL-7BETA-ISOPROPYL-1H-INDEN]-1-YL]ETHANONE
CHEMBL4097977
SCHEMBL25463571
HY-N3129
AKOS040762149
DA-69424
FS-10529
10-Hydroxyoplopan-4-one
CS-0023324
1-((1S,3AR,4R,7S,7aS)-4-hydroxy-7-isopropyl-4-methyloctahydro-1H-inden-1-yl)ethan-1-one
1-((1s,3ar,4r,7s,7as)-4-hydroxy-7-isopropyl-4-methyloctahydro-1h-inden-1-yl)ethanone
1-[(1S,3AR,4R,7S,7AS)-4-HYDROXY-7-ISOPROPYL-4-METHYL-OCTAHYDROINDEN-1-YL]ETHANONE
1-[[(1S,3a|A,7a|A)-Octahydro-4|A-hydroxy-4-methyl-7|A-isopropyl-1H-inden]-1-yl]ethanone
Pubchem:
10466745
Cas:
1911-78-0
Zinc:
ZINC000038918836
Nmrshiftdb2:
60023164
Chembl:
CHEMBL4097977
Comptox:
DTXSID80172633
No compound-protein relationship available.
SMILES: C1CCC(C12)CCCC2
Level: 0
Mol. Weight: 238.37 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.53
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.4
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.65
- Plasma Protein Binding
- 56.99
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 13.75
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.53
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.17
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.54
- 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
- 0.37
- Rat (Acute)
- 1.71
- Rat (Chronic Oral)
- 1.53
- Fathead Minnow
- 3.76
- 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
- 317.36
- Hydration Free Energy
- -4.89
- Log(D) at pH=7.4
- 2.47
- Log(P)
- 2.98
- Log S
- -2.84
- Log(Vapor Pressure)
- -3.94
- Melting Point
- 103.95
- pKa Acid
- 10.76
- pKa Basic
- 7.48
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8893 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8865 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8661 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8519 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8410 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.8171 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7629 |
| Abscisic acid receptor PYR1 | O49686 | PYR1_ARATH | Arabidopsis thaliana | 3 | 0.7524 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7374 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7330 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7302 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7282 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7209 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7170 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7142 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7071 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.7056 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7028 |