Ulexone D
PubChem CID: 14583603
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| Compound Synonyms | Ulexone D, 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8-(hydroxymethyl)-8-methylpyrano(2,3-h)chromen-4-one, 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8-(hydroxymethyl)-8-methylpyrano[2,3-h]chromen-4-one, LMPK12050213, 128988-23-8 |
|---|---|
| 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)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCC)C=CccO6)cccc6occc6=O))cccccc6)C=CCO6)C)C))))))))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8-(hydroxymethyl)-8-methylpyrano[2,3-h]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)C=CCO3)coc2c3c(ccc12)OCC=C3 |
| Inchi Key | FECHDMKKULRSDG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ulexone d |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Ulexone D |
| Exact Mass | 418.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.4 |
| 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/C25H22O6/c1-24(2)8-6-15-10-14(4-5-19(15)30-24)17-12-29-23-16-7-9-25(3,13-26)31-20(16)11-18(27)21(23)22(17)28/h4-12,26-27H,13H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)CO)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