5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one
PubChem CID: 5315114
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| Compound Synonyms | SCHEMBL19665246 |
|---|---|
| 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 | CC1CC(C2CCCCC2)CC2C1CCC1CCC3CCCCC3CC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6O))))ccc=O)cco6)cCCCCOc7cc%11O))))))CCCC6C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCC3CCCCC3CC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC1CCCCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEKKBGJECYLADF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.744 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.174 |
| Synonyms | ugonin b |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.016224800000001 |
| Inchi | InChI=1S/C26H28O6/c1-26(2)8-4-5-15-13-31-22-12-20(29)24-19(28)11-21(32-25(24)16(22)10-17(15)26)14-6-7-18(27)23(9-14)30-3/h6-7,9,11-12,15,17,27,29H,4-5,8,10,13H2,1-3H3 |
| Smiles | CC1(CCCC2C1CC3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)OC2)C |
| Nring | 5.0 |
| 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 Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all