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ID: ALA3798758
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C
Standard InChI: InChI=1S/C20H30O3/c1-12(2)13-5-7-15-14(18(13)23)6-8-16-19(15,3)10-9-17(22)20(16,4)11-21/h5,7,12,16-17,21-23H,6,8-11H2,1-4H3/t16-,17+,19-,20-/m1/s1
Standard InChI Key: DQXZLBJNWNRITN-PIKOESSRSA-N
Associated Targets(Human)
Bcap37 715 Activities
HepG2 196354 Activities
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U-251 51189 Activities
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MCF7 126967 Activities
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A549 127892 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 3.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.79 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: 2.42 |
References
| 1. Gao C, Wang D, Zhang Y, Huang XX, Song SJ.. (2016) Kaurane and abietane diterpenoids from the roots of Tripterygium wilfordii and their cytotoxic evaluation., 26 (12): [PMID:27133593] [10.1016/j.bmcl.2016.04.026] |
Source
Source(1):