ID: ALA481077
Chembl Id: CHEMBL481077
PubChem CID: 11706052
Max Phase: Preclinical
Molecular Formula: C29H42O7
Molecular Weight: 502.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)=C\C[C@H]1O[C@]2(CC[C@H](C)[C@H](/C=C/C(C)=C/C(=O)O)O2)CC[C@@H]1C
Standard InChI: InChI=1S/C29H42O7/c1-19(6-10-24(30)21(3)9-13-27(31)32)7-11-25-22(4)14-16-29(35-25)17-15-23(5)26(36-29)12-8-20(2)18-28(33)34/h6-10,12-13,18,21-26,30H,11,14-17H2,1-5H3,(H,31,32)(H,33,34)/b10-6+,12-8+,13-9+,19-7+,20-18+/t21-,22-,23-,24-,25+,26-,29+/m0/s1
Standard InChI Key: ZUPXAYGYALHVSA-VRZOSVEZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 502.65 | Molecular Weight (Monoisotopic): 502.2931 | AlogP: 5.43 | #Rotatable Bonds: 10 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.11 | CX Basic pKa: ┄ | CX LogP: 5.43 | CX LogD: -0.27 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: 1.96 |
| 1. Shimizu T, Usui T, Fujikura M, Kawatani M, Satoh T, Machida K, Kanoh N, Woo JT, Osada H, Sodeoka M.. (2008) Synthesis and biological activities of reveromycin A and spirofungin A derivatives., 18 (13): [PMID:18519164] [10.1016/j.bmcl.2008.05.054] |
Source(1):
