ID: ALA443150
PubChem CID: 44575535
Max Phase: Preclinical
Molecular Formula: C51H90O10
Molecular Weight: 863.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COCCCCCCCC/C=C\CCCCCCCC)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C51H90O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-56-39-42-45(53)46(54)47(55)50(59-42)60-49-43-41(35-38-58-49)44(52)48-51(43,61-48)40-57-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,38,41-50,52-55H,3-16,21-34,36-37,39-40H2,1-2H3/b19-17-,20-18-/t41-,42-,43-,44+,45-,46+,47-,48+,49+,50+,51-/m1/s1
Standard InChI Key: GALYHPDLOJMMNP-UVAMSBMFSA-N
Molfile:
RDKit 2D
65 68 0 0 0 0 0 0 0 0999 V2000
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32 33 1 0
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 863.27 | Molecular Weight (Monoisotopic): 862.6534 | AlogP: 10.53 | #Rotatable Bonds: 38 |
| Polar Surface Area: 139.60 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 12.23 | CX LogD: 12.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 61 | QED Weighted: 0.03 | Np Likeness Score: 1.47 |
| 1. Pungitore CR, Ayub MJ, García M, Borkowski EJ, Sosa ME, Ciuffo G, Giordano OS, Tonn CE.. (2004) Iridoids as allelochemicals and DNA polymerase inhibitors., 67 (3): [PMID:15043410] [10.1021/np030238b] |
Source(1):