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20(S),24(R)-epoxydammarane-3alpha,17alpha,25-triol
- Family: Plantae - Capparaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Dammarane Triterpenoid
| Canonical Smiles | O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CC[C@]2(O)[C@]1(C)CCC(O1)C(O)(C)C)C) |
|---|---|
| InChI | InChI=1S/C29H49O4/c1-24(2)19-12-14-26(5)20(18(19)8-11-22(24)30)9-10-21-27(26,6)16-17-29(21,32)28(7)15-13-23(33-28)25(3,4)31/h19-23,30-32H,8-17H2,1-7H3/t19?,20?,21?,22-,23?,26-,27-,28+,29-/m1/s1 |
| InChIKey | JEDNLJZPCBQXBM-XAZQRVJJSA-N |
| Formula | C29H49O4 |
| HBA | 4 |
| HBD | 3 |
| MW | 461.71 |
| Rotatable Bonds | 2 |
| TPSA | 69.92 |
| LogP | 5.42 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 461.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome africana | Capparaceae | Plantae | 860685 |
Showing of synonyms
20(S),24(R)-epoxydammarane-3alpha,17alpha,25-triol
Pubchem:
162817404
No compound-protein relationship available.
SMILES: O1CCCC1C2CCC(C23)C4C(CC3)C5C(CC4)CCCC5
Level: 1
Mol. Weight: 461.71 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4
Level: 0
Mol. Weight: 461.71 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 461.71 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.19
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.62
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 67.68
- 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
- 9.78
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.6
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.32
- 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
- -102.51
- Rat (Acute)
- 3.41
- Rat (Chronic Oral)
- 1.34
- Fathead Minnow
- 3.87
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 390.44
- Hydration Free Energy
- -2.63
- Log(D) at pH=7.4
- 4.75
- Log(P)
- 4.34
- Log S
- -5.73
- Log(Vapor Pressure)
- -7.86
- Melting Point
- 192.59
- pKa Acid
- 10.6
- pKa Basic
- 8.04
No predicted protein targets found for this compound.