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ID: ALA3799340
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
Standard InChI: InChI=1S/C20H30O2/c1-12(2)13-6-8-15-14(18(13)22)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h6,8,12,16-17,21-22H,7,9-11H2,1-5H3/t16-,17-,20+/m0/s1
Standard InChI Key: SSPROOYSWKLLIA-ABSDTBQOSA-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 4.52 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.79 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 2.46 |
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):