Glycyrol
PubChem CID: 5320083
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| Compound Synonyms | Glycyrol, Neoglycyrol, 23013-84-5, 6C3DSA537F, CHEBI:80832, 3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one, 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)-, 1,9-Dihydroxy-3-methoxy-2-prenylcoumestan, 3,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, 6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, 3,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-, 3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-en-1-yl)-6H-(1)benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one, 3,9-Dihydroxy-1-methoxy-2-prenylcoumestan, UNII-6C3DSA537F, MLS000697623, SCHEMBL758197, CHEMBL132695, DTXSID00177569, HMS2270J05, HY-N3961, AKOS032949068, DA-56099, MS-25857, SMR000470955, CS-0024524, C16968, Q27149874, 3,9-Dihydroxy-1-methoxy-2-(3-methyl-but-2-enyl)-benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-butenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COccCC=CC)C))))cO)ccc6coccc5c=O)o9)))cccc6)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Glycyrrhiza species root (licorice). Glycyrol is found in root vegetables. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O95149, P84022, O89049, O75874, O75496, P17405, Q99700, Q9NUW8, Q16236 |
| Iupac Name | 3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWESBHWAOZORCQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.81 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.604 |
| Synonyms | 1,9-Dihydroxy-3-methoxy-2-prenylcoumestan, 3,9-Dihydroxy-1-methoxy-2-prenylcoumestan, Glycyrol, Neoglycyrol, glycyrol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Glycyrol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.611313725925926 |
| Inchi | InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumestans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sisymbrium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all