| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475917
Max Phase: Preclinical
Molecular Formula: C38H46O7
Molecular Weight: 614.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(\C)C=O)(C3=O)[C@@]14O2
Standard InChI: InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16+/t25-,29+,37+,38-/m1/s1
Standard InChI Key: KYPSMUUXSFJTAR-TWXGZCRQSA-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: 614.78 | Molecular Weight (Monoisotopic): 614.3244 | AlogP: 7.38 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.57 | CX Basic pKa: | CX LogP: 8.07 | CX LogD: 7.85 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.16 | Np Likeness Score: 3.21 |
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):