ID: ALA447144
Chembl Id: CHEMBL447144
PubChem CID: 10885945
Max Phase: Preclinical
Molecular Formula: C29H38O9
Molecular Weight: 530.61
Molecule Type: Small molecule
Associated Items:
Synonyms: 16-Hydroxyroridin E | 16-hydroxyroridin E|(1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione|CHEMBL447144|CHEBI:205539
Canonical SMILES: C/C1=C\C(=O)OC[C@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1
Standard InChI: InChI=1S/C29H38O9/c1-18-9-11-34-21(19(2)31)6-4-5-7-25(32)38-22-14-24-29(17-36-29)27(22,3)28(16-35-26(33)12-18)10-8-20(15-30)13-23(28)37-24/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5-,18-12+/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1
Standard InChI Key: DUKCZSLAWRKJBB-UYHWUTLMSA-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: Small molecule | 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: 530.61 | Molecular Weight (Monoisotopic): 530.2516 | AlogP: 2.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: 3.23 |
| 1. Alvi KA, Rabenstein J, Woodard J, Baker DD, Bergthold JD, Lynch J, Lieu KL, Braude IA.. (2002) 14'-Hydroxymytoxin B and 16-hydroxyroridin E, two new cytotoxic trichothecenes from Myrothecium roridum., 65 (5): [PMID:12027756] [10.1021/np010449l] |
| 2. 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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