ID: ALA4555484
Chembl Id: CHEMBL4555484
PubChem CID: 155556802
Max Phase: Preclinical
Molecular Formula: C27H32O9
Molecular Weight: 500.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C/C1=C\C(=O)OC[C@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC1)[C@@]3(C)[C@]21CO1
Standard InChI: InChI=1S/C27H32O9/c1-17-8-10-32-22(29)5-3-4-6-23(30)36-19-13-21-27(16-34-27)25(19,2)26(15-33-24(31)11-17)9-7-18(14-28)12-20(26)35-21/h3-6,11-12,19-21,28H,7-10,13-16H2,1-2H3/b5-3+,6-4-,17-11+/t19-,20-,21-,25-,26-,27+/m1/s1
Standard InChI Key: QRXNQLAPUOVESU-QBEQIUKBSA-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: 500.54 | Molecular Weight (Monoisotopic): 500.2046 | AlogP: 2.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 120.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: 3.04 |
| 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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