Khellol
PubChem CID: 164613
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Khellol, Chellol, 478-79-5, QO1J4DA0RG, 7-(Hydroxymethyl)-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one, UNII-QO1J4DA0RG, 5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-, 5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-, 7-(Hydroxymethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one, DTXSID00197287, QBZKHNHPZMJJJI-UHFFFAOYSA-N, NS00094598, 7-(Hydroxymethyl)-4-methoxy-5H-furo[3,2-g]chromen-5-one, 7-(Hydroxymethyl)-4-methoxy-5H-furo[3,2-g]chromen-5-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COccc=O)ccoc6ccc%10cco5))))))))CO |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(hydroxymethyl)-4-methoxyfuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3occc3cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBZKHNHPZMJJJI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -2.911 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.796 |
| Synonyms | khellol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Khellol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.926496044444444 |
| Inchi | InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3 |
| Smiles | COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all