| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cotylenin A
ID: ALA5285395
Chembl Id: CHEMBL5285395
Max Phase: Preclinical
Molecular Formula: C33H50O11
Molecular Weight: 622.75
Associated Items:
Names and Identifiers
Canonical SMILES: COC[C@H]1O[C@@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2OC3O[C@]21O[C@@]3(C)[C@@H]1CO1
Standard InChI: InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h12,16-17,19,21-22,24-29,34-36H,8-11,13-15H2,1-7H3/b20-12+/t17-,19+,21+,22-,24-,25-,26-,27-,28+,29?,30-,31+,32+,33-/m1/s1
Standard InChI Key: SMQRKTIIIYTOTN-OGFXTBPQSA-N
Alternative Forms
Associated Targets(Human)
RAF1 Tclin 14-3-3 eta/c-RAF (1 Activities)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 622.75 | Molecular Weight (Monoisotopic): 622.3353 | AlogP: 2.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 137.83 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.23 | CX Basic pKa: ┄ | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: ┄ | Heavy Atoms: 44 | QED Weighted: 0.27 | Np Likeness Score: 2.24 |
References
| 1. Yuan S, Gopal JV, Ren S, Chen L, Liu L, Gao Z.. (2020) Anticancer fungal natural products: Mechanisms of action and biosynthesis., 202 [PMID:32652407] [10.1016/j.ejmech.2020.112502] |
Source
Source(1):