| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469939
Max Phase: Preclinical
Molecular Formula: C38H46O9
Molecular Weight: 646.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@@]1(C)C=Cc2c(O)c3c(c(CCC(C)(C)O)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/C38H46O9/c1-20(2)10-9-14-36(8)16-13-23-28(39)27-29(40)25-18-22-19-26-35(6,7)47-37(32(22)41,17-11-21(3)33(42)43)38(25,26)46-31(27)24(30(23)45-36)12-15-34(4,5)44/h10-11,13,16,18,22,26,39,44H,9,12,14-15,17,19H2,1-8H3,(H,42,43)/b21-11-/t22-,26+,36-,37-,38+/m0/s1
Standard InChI Key: GBPQHJOEWHTFDE-BELFAUFYSA-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: 646.78 | Molecular Weight (Monoisotopic): 646.3142 | AlogP: 6.43 | #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: 3.60 | CX Basic pKa: | CX LogP: 6.72 | CX LogD: 3.36 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.20 | Np Likeness Score: 3.57 |
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):