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ID: ALA3799896
Max Phase: Preclinical
Molecular Formula: C21H30O4
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C(C)C)cc(O)c2c1CC[C@H]1[C@@](C)(CO)C(=O)CC[C@]21C
Standard InChI: InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16-,20+,21-/m1/s1
Standard InChI Key: XGRBHDJWRPUKMD-TYCQWZJGSA-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: 346.47 | Molecular Weight (Monoisotopic): 346.2144 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: 2.59 |
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):