Glabrachromene Ii
PubChem CID: 6442711
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| Compound Synonyms | Glabrachromene II, Glabrachromene-II, 51848-09-0, 2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, (2E)-, CHEMBL3581071, LMPK12120108, (E)-3-(1,3-benzodioxol-5-yl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=Ccccccc6O))C=CCO6)C)C)))))))))/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKEIAFLNVZWDKU-ZZXKWVIFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.86 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.91 |
| Synonyms | glabrachrome-ii, glabrachromene ii |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, c1cOCO1, cC=CC, cO, cOC |
| Compound Name | Glabrachromene Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.066432461538462 |
| Inchi | InChI=1S/C21H18O5/c1-21(2)10-9-15-17(26-21)8-5-14(20(15)23)16(22)6-3-13-4-7-18-19(11-13)25-12-24-18/h3-11,23H,12H2,1-2H3/b6-3+ |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC4=C(C=C3)OCO4)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all