ID: ALA4465899
Chembl Id: CHEMBL4465899
PubChem CID: 11849176
Max Phase: Preclinical
Molecular Formula: C29H36O11
Molecular Weight: 560.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@]12[C@H]3C[C@H]4O[C@@H]5[C@H](C[C@]41O)[C@@](C)(O)CC[C@@]52COC(=O)/C=C1\CCO[C@]2(CC/C=C\C(=O)O3)[C@@H]1OC(=O)[C@@H]2O
Standard InChI: InChI=1S/C29H36O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-23,32,34-35H,4,6-10,12-14H2,1-2H3/b5-3-,15-11+/t16-,17+,18+,21-,22+,23+,25-,26+,27+,28-,29-/m0/s1
Standard InChI Key: SEKPJWXEBCJPDB-DHKSYGHDSA-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: Yes | 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: 560.60 | Molecular Weight (Monoisotopic): 560.2258 | AlogP: 0.62 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 158.05 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.49 | CX Basic pKa: ┄ | CX LogP: 0.26 | CX LogD: 0.26 |
| Aromatic Rings: ┄ | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: 3.00 |
| 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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