Gancaonin X
PubChem CID: 101666683
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| Compound Synonyms | Gancaonin X, CHEBI:174551, DTXSID301127284, 2'-Hydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,6]isoflavan, 2-(2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-7-yl)-5-methoxyphenol, 160825-65-0, Phenol, 2-(7,8-dihydro-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-ba(2)]dipyran-7-yl)-5-methoxy- |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Gancaonin X is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-7-yl)-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRIPWQOGMJYOPU-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.671 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.496 |
| Synonyms | 2'-Hydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,6]isoflavan, Gancaonin X |
| Substituent Name | Methoxyisoflavonoid skeleton, Hydroxyisoflavonoid, Isoflavanol, Isoflavan, Pyranochromene, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Methoxybenzene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Gancaonin X |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.813598600000001 |
| Inchi | InChI=1S/C21H22O4/c1-21(2)7-6-13-8-14-9-15(12-24-19(14)11-20(13)25-21)17-5-4-16(23-3)10-18(17)22/h4-8,10-11,15,22H,9,12H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C=C(C=C4)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients