Cnidimol D
PubChem CID: 70682746
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| Compound Synonyms | Cnidimol D, CHEMBL2087920 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OC/C=CCccO)cccc6O))c=O)cco6)CO))))))))))))/C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(hydroxymethyl)-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O6 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccccc12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQTONRDCBOIOBP-WAPJZHGLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2666666666666666 |
| Rotatable Bond Count | 4.0 |
| Synonyms | cnidimol d |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CO, c=O, cO, coc |
| Compound Name | Cnidimol D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| 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 | -1.9925603523809525 |
| Inchi | InChI=1S/C15H16O6/c1-8(6-16)2-3-10-11(18)5-13-14(15(10)20)12(19)4-9(7-17)21-13/h2,4-5,16-18,20H,3,6-7H2,1H3/b8-2- |
| Smiles | C/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)CO)O)/CO |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all