ID: ALA4567360
Chembl Id: CHEMBL4567360
PubChem CID: 16084752
Max Phase: Preclinical
Molecular Formula: C29H38O9
Molecular Weight: 530.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC/C(CO)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
Standard InChI: InChI=1S/C29H38O9/c1-18-8-10-28-16-35-26(33)13-20(15-30)9-11-34-21(19(2)31)6-4-5-7-25(32)38-22-14-24(37-23(28)12-18)29(17-36-29)27(22,28)3/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5-,20-13-/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1
Standard InChI Key: FJAXVJONPZPBJY-KOFWCDLBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 530.61 | Molecular Weight (Monoisotopic): 530.2516 | AlogP: 2.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: 3.21 |
| 1. Shen L, Ai CZ, Song YC, Wang FW, Jiao RH, Zhang AH, Man HZ, Tan RX.. (2019) Cytotoxic Trichothecene Macrolides Produced by the Endophytic Myrothecium roridum., 82 (6): [PMID:31117520] [10.1021/acs.jnatprod.8b01034] |
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