ID: ALA507031
Chembl Id: CHEMBL507031
PubChem CID: 10865013
Max Phase: Preclinical
Molecular Formula: C33H40O11
Molecular Weight: 612.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(O)C(=O)[C@@]3(C)OC(C)(C)[C@@H](C=C[C@H]1OC(=O)c1ccccc1)[C@H]23
Standard InChI: InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)41-19(3)35)27(42-20(4)36)32(16-40-18(2)34)23(43-28(37)21-11-9-8-10-12-21)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m0/s1
Standard InChI Key: ZVKOYCRXRKIGIP-JVQHIIJCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 612.67 | Molecular Weight (Monoisotopic): 612.2571 | AlogP: 2.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.73 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.59 | CX Basic pKa: ┄ | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.29 | Np Likeness Score: 2.44 |
| 1. Ahmad VU, Hussain H, Jassbi AR, Hussain J, Bukhari IA, Yasin A, Aziz N, Choudhary MI.. (2003) New bioactive diterpene polyesters from Euphorbia decipiens., 66 (9): [PMID:14510601] [10.1021/np020186a] |
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