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ID: ALA3798344
Max Phase: Preclinical
Molecular Formula: C20H26O3
Molecular Weight: 314.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C(C)C)cc(O)c2c1CCC1=C(C)C(=O)CC[C@@]12C
Standard InChI: InChI=1S/C20H26O3/c1-11(2)14-10-17(22)18-13(19(14)23-5)6-7-15-12(3)16(21)8-9-20(15,18)4/h10-11,22H,6-9H2,1-5H3/t20-/m0/s1
Standard InChI Key: QMDCLEYBHPVIBC-FQEVSTJZSA-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: 314.43 | Molecular Weight (Monoisotopic): 314.1882 | AlogP: 4.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: 1.85 |
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):