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12beta-acetoxycleocarpanol
- Family: Plantae - Capparaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Dammarane Triterpenoid
| Canonical Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@@]1(CC2)O[C@@]2(O[C@@]1(C)CC2)C(O)(C)C)C)C)(C)C)O |
|---|---|
| InChI | InChI=1S/C32H52O6/c1-19(33)36-20-18-22-27(6)12-11-23(34)25(2,3)21(27)10-13-28(22,7)29(8)14-16-31(24(20)29)30(9)15-17-32(37-30,38-31)26(4,5)35/h20-24,34-35H,10-18H2,1-9H3/t20-,21+,22-,23-,24+,27+,28-,29-,30+,31-,32-/m1/s1 |
| InChIKey | SVYLRWXAPACCMH-HPYAPKKGSA-N |
| Formula | C32H52O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 532.76 |
| Rotatable Bonds | 2 |
| TPSA | 85.22 |
| LogP | 5.76 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 532.38 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome africana | Capparaceae | Plantae | 860685 |
Showing of synonyms
12beta-acetoxycleocarpanol
No compound-protein relationship available.
SMILES: O1C(O2)CCC2C13C4C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 532.76 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.91
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 87.65
- 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
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.31
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.95
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.93
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.17
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -1019.52
- Rat (Acute)
- 3.15
- Rat (Chronic Oral)
- 1.32
- Fathead Minnow
- 3.89
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 466.83
- Hydration Free Energy
- -2.95
- Log(D) at pH=7.4
- 5.33
- Log(P)
- 5.27
- Log S
- -6.46
- Log(Vapor Pressure)
- -8.47
- Melting Point
- 245.01
- pKa Acid
- 10.17
- pKa Basic
- 6.8