ID: ALA1088321
Chembl Id: CHEMBL1088321
Cas Number: 77369-92-7
PubChem CID: 14017299
Max Phase: Preclinical
Molecular Formula: C20H20O4
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Synonyms: Sophorapterocarpan A | Homoedudiol|Sophorapterocarpan A|Erythracantha B|DUN1JP1MPF|UNII-DUN1JP1MPF|CHEMBL1088321|77369-92-7|6H-Benzofuro(3,2-C)(1)benzopyran-3,9-diol, 6a,11a-dihydro-8-(3-methyl-2-buten-1-yl)-, (6aR,11aR)-|6H-Benzofuro(3,2-C)(1)benzopyran-3,9-diol, 6a,11a-dihydro-8-(3-methyl-2-butenyl)-, (6ar-cis)-|BDBM50311584|Q27276618
Canonical SMILES: CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)cc3OC[C@@H]21
Standard InChI: InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-16-10-23-18-8-13(21)5-6-14(18)20(16)24-19(15)9-17(12)22/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1
Standard InChI Key: AZLNYSCXKUKIRV-JXFKEZNVSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 324.38 | Molecular Weight (Monoisotopic): 324.1362 | AlogP: 4.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.09 | CX Basic pKa: ┄ | CX LogP: 4.09 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: 2.63 |
| 1. Nguyen PH, Le TV, Thuong PT, Dao TT, Ndinteh DT, Mbafor JT, Kang KW, Oh WK.. (2009) Cytotoxic and PTP1B inhibitory activities from Erythrina abyssinica., 19 (23): [PMID:19836230] [10.1016/j.bmcl.2009.09.108] |
| 2. Nguyen PH, Nguyen TN, Kang KW, Ndinteh DT, Mbafor JT, Kim YR, Oh WK.. (2010) Prenylated pterocarpans as bacterial neuraminidase inhibitors., 18 (9): [PMID:20363636] [10.1016/j.bmc.2010.03.005] |
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