Select a section from the left sidebar
Dammarane triterpene18
- Family: Plantae - Capparaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Dammarane Triterpenoid
| Canonical Smiles | CC([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@]2(C1CCC1[C@@]2(C)CCC2[C@@]31CC[C@](OC3)(C2(C)C)O)C)(O)C |
|---|---|
| InChI | InChI=1S/C30H50O4/c1-24(2)21-11-14-27(6)22(29(21)16-17-30(24,32)33-18-29)9-8-19-20(10-13-26(19,27)5)28(7)15-12-23(34-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3/t19?,20-,21?,22?,23-,26+,27+,28-,29+,30-/m0/s1 |
| InChIKey | VQVGNVXQGAGQRV-LMVMWPOASA-N |
| Formula | C30H50O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 474.73 |
| Rotatable Bonds | 2 |
| TPSA | 58.92 |
| LogP | 6.08 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 474.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome africana | Capparaceae | Plantae | 860685 |
Showing of synonyms
Dammarane triterpene18
Pubchem:
162914360
No compound-protein relationship available.
SMILES: O1CCCC1C(CC2)C(CC3)C2C(C3C456)CCC4CC(CC5)OC6
Level: 1
Mol. Weight: 474.73 g/mol
SMILES: C1CCC(CC2)C1C(C2C345)CCC3CC(CC4)OC5
Level: 0
Mol. Weight: 474.73 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 474.73 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.0
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.18
- Plasma Protein Binding
- 75.75
- 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
- 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
- 10.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.19
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.39
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.08
- 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
- Toxic
- T. Pyriformis
- -220.81
- Rat (Acute)
- 2.69
- Rat (Chronic Oral)
- 1.48
- Fathead Minnow
- 3.79
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 426.44
- Hydration Free Energy
- -2.87
- Log(D) at pH=7.4
- 5.32
- Log(P)
- 5.43
- Log S
- -6.84
- Log(Vapor Pressure)
- -9.08
- Melting Point
- 253.15
- pKa Acid
- 10.31
- pKa Basic
- 8.18