ID: ALA4449215
Chembl Id: CHEMBL4449215
PubChem CID: 10437389
Max Phase: Preclinical
Molecular Formula: C29H36O10
Molecular Weight: 544.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@]5(C(=O)CO)OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O
Standard InChI: InChI=1S/C29H36O10/c1-17-6-9-27-15-35-24(33)12-18-7-10-36-28(25(18)34,19(31)14-30)8-4-3-5-23(32)39-20-13-22(38-21(27)11-17)29(16-37-29)26(20,27)2/h3,5,11-12,20-22,25,30,34H,4,6-10,13-16H2,1-2H3/b5-3-,18-12+/t20-,21-,22-,25-,26-,27-,28-,29+/m1/s1
Standard InChI Key: NXTLPIJHYLFGEX-VIVBWQMCSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 544.60 | Molecular Weight (Monoisotopic): 544.2308 | AlogP: 1.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 141.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.09 | CX Basic pKa: ┄ | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: ┄ | Heavy Atoms: 39 | QED Weighted: 0.30 | 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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