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ID: ALA3799034
Max Phase: Preclinical
Molecular Formula: C20H28O4
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C1=O
Standard InChI: InChI=1S/C20H28O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15-16,21,23H,5-8,10H2,1-4H3/t15-,16+,19+,20-/m1/s1
Standard InChI Key: ACIVVOUFLGSCLJ-GIYDNNGJSA-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: 332.44 | Molecular Weight (Monoisotopic): 332.1988 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: 3.01 |
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):