| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA454051
Max Phase: Preclinical
Molecular Formula: C30H38O5
Molecular Weight: 478.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1cc2c(cc1O)OC(c1cc(O)c3c(c1CC=C(C)C)CC(O)C(C)(C)O3)CC2
Standard InChI: InChI=1S/C30H38O5/c1-8-29(4,5)22-13-18-10-12-25(34-26(18)16-23(22)31)20-14-24(32)28-21(19(20)11-9-17(2)3)15-27(33)30(6,7)35-28/h8-9,13-14,16,25,27,31-33H,1,10-12,15H2,2-7H3
Standard InChI Key: PXCDCCIOLQVCFE-UHFFFAOYSA-N
Associated Targets(Human)
HT-3 144 Activities
SiHa 2051 Activities
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T-24 2342 Activities
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Ca-Ski 420 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 478.63 | Molecular Weight (Monoisotopic): 478.2719 | AlogP: 6.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.37 | CX Basic pKa: | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: 2.67 |
References
| 1. Ko HH, Yen MH, Wu RR, Won SJ, Lin CN.. (1999) Cytotoxic isoprenylated flavans of Broussonetia kazinoki., 62 (1): [PMID:9917310] [10.1021/np980281c] |
Source
Source(1):