Glyasperin C
PubChem CID: 480859
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| Compound Synonyms | Glyasperin C, 142474-53-1, CHEBI:69089, 85CR4734XV, 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol, Glyasperin C - Glycyrrhiza uralensis (liquorice), (R)-4-(7-Hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)chroman-3-yl)benzene-1,3-diol, 1,3-Benzenediol,4-[(3R)-3,4-dihydro-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-3-yl]-, 4-((R)-7-Hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl)-benzene-1,3-diol, 4-[(3r)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h-chromen-3-yl]benzene-1,3-diol, 1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-7-HYDROXY-5-METHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-, 1,3-BENZENEDIOL, 4-(3,4-DIHYDRO-7-HYDROXY-5-METHOXY-6-(3-METHYL-2-BUTENYL)-2H-1-BENZOPYRAN-3-YL)-, (R)-, 4-((3R)-3,4-DIHYDRO-7-HYDROXY-5-METHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-1,3-BENZENEDIOL, 4-[(R)-7-Hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl]-benzene-1,3-diol, 4-((3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol, UNII-85CR4734XV, CHEMBL1630857, SCHEMBL25168190, DTXSID40162055, HY-N9919, BDBM50172096, AKOS030616811, DA-53614, MS-25583, XG170491, CS-0213814, E80558, Q27137430, 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chroman-3-yl]benzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., P14679 |
| Iupac Name | 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT741 |
| Xlogp | 4.5 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCZMWVKBVFOCEE-ZDUSSCGKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.163 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.655 |
| Compound Name | Glyasperin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9686300615384615 |
| Inchi | InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C=C(C=C3)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all