ID: ALA4544523
Chembl Id: CHEMBL4544523
PubChem CID: 155553232
Max Phase: Preclinical
Molecular Formula: C29H34O10
Molecular Weight: 542.58
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@@]56OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5OC(=O)[C@@H]6O
Standard InChI: InChI=1S/C29H34O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3,5,11-12,18-20,23-24,32H,4,6-10,13-15H2,1-2H3/b5-3-,17-12+/t18-,19-,20-,23+,24-,26-,27-,28+,29+/m1/s1
Standard InChI Key: KVPUYIZGNYXVQF-GGWQXSLVSA-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: 542.58 | Molecular Weight (Monoisotopic): 542.2152 | AlogP: 1.84 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 130.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.49 | CX Basic pKa: ┄ | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: 3.30 |
| 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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