Euchrenone b10
PubChem CID: 402594
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| Compound Synonyms | Euchrenone b10, 8-Prenylerythrinin C, 5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-8,9-dihydrofuro(2,3-h)chromen-4-one, NSC716724, CHEMBL565072, LMPK12050187, NSC-716724, NCI60_040330 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCC3CCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCccOCCc5ccc9O))c=O)cco6))cccccc6))O)))))))))))CO)C)C))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCOC3CCC12 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQLMUJOKBRYEHR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.32 |
| Logs | -2.846 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.912 |
| Synonyms | euchrenone b10 |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | Euchrenone b10 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| 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 |
| Esol | -5.198092883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-10-16-21(27)20-22(28)18(14-6-8-15(26)9-7-14)12-30-24(20)17-11-19(25(3,4)29)31-23(16)17/h5-9,12,19,26-27,29H,10-11H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)CC(O2)C(C)(C)O)C |
| Nring | 4.0 |
| 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 Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euchresta Horsfieldii (Plant) Rel Props:Reference:ISBN:9788185042145