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ID: ALA4547443
Max Phase: Preclinical
Molecular Formula: C20H18O6
Molecular Weight: 354.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC)c2c(=O)c3c(oc2c1C)-c1c(O)cccc1CO3
Standard InChI: InChI=1S/C20H18O6/c1-9-16(23-3)10(2)18-14(17(9)24-4)15(22)20-19(26-18)13-11(8-25-20)6-5-7-12(13)21/h5-7,21H,8H2,1-4H3
Standard InChI Key: ZYWHSHMVTBPLKF-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
HeLa S3 477 Activities
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HT-29 80576 Activities
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HepG2 196354 Activities
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MCF7 126967 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 354.36 | Molecular Weight (Monoisotopic): 354.1103 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.95 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: 1.66 |
References
| 1. Do LT, Aree T, Siripong P, Pham TN, Nguyen PK, Tip-Pyang S.. (2016) Bougainvinones A-H, Peltogynoids from the Stem Bark of Purple Bougainvillea spectabilis and Their Cytotoxic Activity., 79 (4): [PMID:26963142] [10.1021/acs.jnatprod.5b00996] |
Source
Source(1):