ID: ALA4470415
PubChem CID: 155534455
Max Phase: Preclinical
Molecular Formula: C50H50O16
Molecular Weight: 906.93
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC(=O)Oc1ccc(C2Oc3cc(OC(=O)CCC)cc(O)c3C(=O)C2c2c(OC(=O)CCC)cc(O)c3c(=O)cc(-c4ccc(OC(=O)CCC)c(OC(=O)CCC)c4)oc23)cc1
Standard InChI: InChI=1S/C50H50O16/c1-6-11-39(54)60-29-19-16-27(17-20-29)49-47(48(59)45-31(51)23-30(24-37(45)66-49)61-40(55)12-7-2)46-38(64-43(58)15-10-5)26-33(53)44-32(52)25-35(65-50(44)46)28-18-21-34(62-41(56)13-8-3)36(22-28)63-42(57)14-9-4/h16-26,47,49,51,53H,6-15H2,1-5H3
Standard InChI Key: ZWQBXMCOZWYXPE-UHFFFAOYSA-N
Molfile:
RDKit 2D
66 71 0 0 0 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 906.93 | Molecular Weight (Monoisotopic): 906.3099 | AlogP: 9.50 | #Rotatable Bonds: 18 |
| Polar Surface Area: 228.47 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.86 | CX Basic pKa: ┄ | CX LogP: 10.22 | CX LogD: 9.54 |
| Aromatic Rings: 5 | Heavy Atoms: 66 | QED Weighted: 0.06 | Np Likeness Score: 0.89 |
| 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] |
Source(1):