ID: ALA272861
Chembl Id: CHEMBL272861
Cas Number: 27090-22-8
PubChem CID: 44456685
Max Phase: Preclinical
Molecular Formula: C30H18O10
Molecular Weight: 538.46
Molecule Type: Small molecule
Associated Items:
Synonyms: taiwaniaflavone | taiwaniaflavone|27090-22-8|3-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one|CHEMBL272861|SCHEMBL13980966|BDBM50093525|3-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Canonical SMILES: O=c1cc(-c2ccc(O)c(-c3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)c2)oc2cc(O)cc(O)c12
Standard InChI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)30-26(29(38)28-21(36)9-17(33)11-25(28)40-30)18-7-14(3-6-19(18)34)23-12-22(37)27-20(35)8-16(32)10-24(27)39-23/h1-12,31-36H
Standard InChI Key: IMKDLTDRZZSWPR-UHFFFAOYSA-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: 538.46 | Molecular Weight (Monoisotopic): 538.0900 | AlogP: 5.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 181.80 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.23 | CX Basic pKa: ┄ | CX LogP: 5.11 | CX LogD: 3.05 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: 1.10 |
| 1. Lee CW, Choi HJ, Kim HS, Kim DH, Chang IS, Moon HT, Lee SY, Oh WK, Woo ER.. (2008) Biflavonoids isolated from Selaginella tamariscina regulate the expression of matrix metalloproteinase in human skin fibroblasts., 16 (2): [PMID:18029185] [10.1016/j.bmc.2007.10.036] |
| 2. Nguyen PH, Ji DJ, Han YR, Choi JS, Rhyu DY, Min BS, Woo MH.. (2015) Selaginellin and biflavonoids as protein tyrosine phosphatase 1B inhibitors from Selaginella tamariscina and their glucose uptake stimulatory effects., 23 (13): [PMID:25907369] [10.1016/j.bmc.2015.04.007] |
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