| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475323
Max Phase: Preclinical
Molecular Formula: C38H44O9
Molecular Weight: 644.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@@]1(C)C=Cc2c(O)c3c(c(C/C=C(\C)CO)c2O1)O[C@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
Standard InChI: InChI=1S/C38H44O9/c1-20(2)9-8-14-36(7)15-13-24-29(40)28-30(41)26-17-23-18-27-35(5,6)47-37(33(23)42,16-12-22(4)34(43)44)38(26,27)46-32(28)25(31(24)45-36)11-10-21(3)19-39/h9-10,12-13,15,17,23,27,39-40H,8,11,14,16,18-19H2,1-7H3,(H,43,44)/b21-10+,22-12-/t23-,27+,36-,37-,38+/m0/s1
Standard InChI Key: ZYTYWRIALVJMNV-XLFXBNEKSA-N
Associated Targets(Human)
NCI-H1650 1118 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 644.76 | Molecular Weight (Monoisotopic): 644.2985 | AlogP: 6.21 | #Rotatable Bonds: 9 |
| Polar Surface Area: 139.59 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 6.50 | CX LogD: 3.12 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.21 | Np Likeness Score: 3.77 |
References
| 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
Source(1):