| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409521
Max Phase: Preclinical
Molecular Formula: C37H36O8
Molecular Weight: 608.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(OC)cc54)c2C)O[C@H]31
Standard InChI: InChI=1S/C37H36O8/c1-17-10-23-25(15-29(17)41-7)32-26(16-27(23)38)36(4,5)35(39)37(43-9)34(32)44-31-14-21-20(19(3)33(31)45-37)12-30(42-8)24-11-18(2)28(40-6)13-22(21)24/h10-16,34,38H,1-9H3/t34-,37+/m1/s1
Standard InChI Key: BTWUONYKONENGB-BLPFIKBVSA-N
Associated Targets(Human)
NCI-H187 598 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KB 17409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 608.69 | Molecular Weight (Monoisotopic): 608.2410 | AlogP: 7.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.07 | CX Basic pKa: | CX LogP: 8.59 | CX LogD: 8.58 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.21 | Np Likeness Score: 1.47 |
References
| 1. Seephonkai P, Pyne SG, Willis AC, Lie W.. (2013) Bioactive compounds from the roots of Strophioblachia fimbricalyx., 76 (7): [PMID:23806014] [10.1021/np400268d] |
Source
Source(1):