Gancaonin R
PubChem CID: 480815
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| Compound Synonyms | Gancaonin R, 7R4D58E9BQ, 134958-53-5, UNII-7R4D58E9BQ, 4-(2-(2,6-Bis((2E)-3-methylbut-2-enyl)-3,5-dihydroxyphenyl)ethyl)benzene-1,2-diol, DTXSID70159155, 5-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-bis(3-methylbut-2-enyl)benzene-1,3-diol, 1,2-BENZENEDIOL, 4-(2-(3,5-DIHYDROXY-2,6-BIS(3-METHYL-2-BUTENYL)PHENYL)ETHYL)-, 5-(2-(3,4-DIHYDROXYPHENYL)ETHYL)-4,6-BIS(3-METHYLBUT-2-ENYL)BENZENE-1,3-DIOL, 4-{2-[2,6-Bis((2E)-3-methylbut-2-enyl)-3,5-dihydroxyphenyl]ethyl}benzene-1,2-diol, DTXCID4081646, Dihydrostilbene base + 4O, 2Prenyl, 3,3',4',5-Tetrahydroxy-2,6-diprenylbibenzyl, 2,6-Diisopentenyl-3,3'4',5-Tetrahydroxybibenzyl, 4-(2-(3,5-DIHYDROXY-2,6-BIS(3-METHYL-2-BUTEN-1-YL)PHENYL)ETHYL)-1,2-BENZENEDIOL, 5-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | CC=CCccO)cccc6CCcccccc6)O))O))))))))CC=CC)C)))))O)))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Stilbenes |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Gancaonin R is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-bis(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFAPONVNJTUMHF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 2,6-Diisopentenyl-3,3'4',5-Tetrahydroxybibenzyl, 3,3',4',5-Tetrahydroxy-2,6-diprenylbibenzyl, 2,6-Diisopentenyl-3,3'4',5-tetrahydroxybibenzyl, gancaonin r |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cO |
| Compound Name | Gancaonin R |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.205742857142858 |
| Inchi | InChI=1S/C24H30O4/c1-15(2)5-9-19-18(11-7-17-8-12-21(25)24(28)13-17)20(10-6-16(3)4)23(27)14-22(19)26/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)CCC2=CC(=C(C=C2)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all