Ulexone C
PubChem CID: 14583602
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| Compound Synonyms | Ulexone C, 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-4-one, 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-4-one, CHEBI:178571, LMPK12050178, 128988-22-7, 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrouro[2,3-h]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCC3CCCCC3C2)CCC2C3CCCC3CCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OcccOCCc5cc9c=O)cco6))cccccc6)C=CCO6)C)C)))))))))))))))CO)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2C3CCOC3CCC12 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)C=CCO3)coc2c3c(ccc12)OCC3 |
| Inchi Key | RHNKNAQMIBBEOO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ulexone c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Ulexone C |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H24O6/c1-24(2)8-7-14-9-13(5-6-18(14)31-24)16-12-29-23-15-10-20(25(3,4)28)30-19(15)11-17(26)21(23)22(16)27/h5-9,11-12,20,26,28H,10H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C(=CC5=C4CC(O5)C(C)(C)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Reference:ISBN:9788172363093