ID: ALA4436031
Chembl Id: CHEMBL4436031
PubChem CID: 155511488
Max Phase: Preclinical
Molecular Formula: C29H36O9
Molecular Weight: 528.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@H]2O)[C@]3(C)[C@]41CO1
Standard InChI: InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4,6,12-13,20-22,25,33H,5,7-11,14-16H2,1-3H3/b6-4-,19-13+/t20-,21-,22-,25-,26-,27-,28-,29+/m1/s1
Standard InChI Key: LXIQXFWXXPJPEE-KHPOWYRWSA-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: 528.60 | Molecular Weight (Monoisotopic): 528.2359 | AlogP: 2.50 | #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: 13.20 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: ┄ | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: 3.29 |
| 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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