ID: ALA4444618
Chembl Id: CHEMBL4444618
PubChem CID: 11849175
Max Phase: Preclinical
Molecular Formula: C29H38O10
Molecular Weight: 546.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5[C@@H]6C[C@@]4(O)[C@@]3(C)[C@]5(CC[C@]6(C)O)COC(=O)/C=C(\CCO1)[C@H]2O
Standard InChI: InChI=1S/C29H38O10/c1-16(30)28-8-5-4-6-21(31)38-19-13-20-29(35)14-18-24(39-20)27(26(19,29)3,10-9-25(18,2)34)15-36-22(32)12-17(23(28)33)7-11-37-28/h4,6,12,18-20,23-24,33-35H,5,7-11,13-15H2,1-3H3/b6-4-,17-12+/t18-,19+,20+,23+,24+,25-,26+,27+,28+,29-/m0/s1
Standard InChI Key: HGVKMRAJPCHSPC-FJDJOSEHSA-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: 546.61 | Molecular Weight (Monoisotopic): 546.2465 | AlogP: 1.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 148.82 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.96 | CX Basic pKa: ┄ | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: ┄ | Heavy Atoms: 39 | QED Weighted: 0.41 | Np Likeness Score: 2.97 |
| 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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