ID: ALA4562640
Chembl Id: CHEMBL4562640
PubChem CID: 155558897
Max Phase: Preclinical
Molecular Formula: C35H34O9
Molecular Weight: 598.65
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC1=C(OC)[C@]2(OC)c3c(OC)cc4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4
Standard InChI: InChI=1S/C35H34O9/c1-37-25-18-24(21-14-10-7-11-15-21)42-26-19-27(38-2)29-31(28(25)26)44-35-22(16-17-23(43-35)20-12-8-6-9-13-20)30(36)32(39-3)33(40-4)34(29,35)41-5/h6-16,19,23-25H,17-18H2,1-5H3/t23-,24-,25+,34-,35-/m1/s1
Standard InChI Key: CWTPNSIVHIKRMO-PFFHWPOCSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 598.65 | Molecular Weight (Monoisotopic): 598.2203 | AlogP: 6.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.32 | Np Likeness Score: 2.04 |
| 1. Ren Y, de Blanco EJC, Fuchs JR, Soejarto DD, Burdette JE, Swanson SM, Kinghorn AD.. (2019) Potential Anticancer Agents Characterized from Selected Tropical Plants., 82 (3): [PMID:30830783] [10.1021/acs.jnatprod.9b00018] |
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