Cnidimol C
PubChem CID: 70697378
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| Compound Synonyms | Cnidimol C, 144050-02-2, CHEMBL2087914, 5,7-dihydroxy-2-hydroxymethylchromone, DA-10266 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OCcocccO)ccc6c=O)c%10)))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(hydroxymethyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFSVMSTWCJUXNI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Rotatable Bond Count | 1.0 |
| Synonyms | cnidimol c |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, coc |
| Compound Name | Cnidimol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 208.17 |
| 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 | -1.381581133333333 |
| Inchi | InChI=1S/C10H8O5/c11-4-6-3-8(14)10-7(13)1-5(12)2-9(10)15-6/h1-3,11-13H,4H2 |
| Smiles | C1=C(C=C2C(=C1O)C(=O)C=C(O2)CO)O |
| 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 Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all