ID: ALA1652011
Chembl Id: CHEMBL1652011
Cas Number: 1190863-89-8
PubChem CID: 50993927
Max Phase: Preclinical
Molecular Formula: C22H32O5
Molecular Weight: 376.49
Molecule Type: Small molecule
Associated Items:
Synonyms: Epoxypholamin A | Epoxypholamin A|CHEBI:70281|CHEMBL1652011|DTXSID501043779|Q27138621|1190863-89-8
Canonical SMILES: CC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=C[C@H]2O
Standard InChI: InChI=1S/C22H32O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h5,9,15-17,19,23-25H,4,6-8,10-12H2,1-3H3/t15-,16-,17+,19+,20-,21+,22-/m0/s1
Standard InChI Key: ZDPDGXFDHFNCDK-OJXKLFIISA-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: 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: 376.49 | Molecular Weight (Monoisotopic): 376.2250 | AlogP: 2.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.43 | CX Basic pKa: ┄ | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: 3.43 |
| 1. Mohamed IE, Kehraus S, Krick A, König GM, Kelter G, Maier A, Fiebig HH, Kalesse M, Malek NP, Gross H.. (2010) Mode of action of epoxyphomalins A and B and characterization of related metabolites from the marine-derived fungus Paraconiothyrium sp., 73 (12): [PMID:21114274] [10.1021/np100310k] |
| 2. Demeritte A, Wuest WM.. (2020) A look around the West Indies: The spices of life are secondary metabolites., 28 (23.0): [PMID:33038665] [10.1016/j.bmc.2020.115792] |
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