Gancaonin U
PubChem CID: 480818
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| Compound Synonyms | Gancaonin U, 134958-56-8, 8-(3-Methyl-but-2-enyl)-6-((E)-3-methyl-but-2-enyl)-9,10-dihydro-phenanthrene-2,3,5,7-tetraol, MLS000697583, 6,8-bis(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol, SMR000470929, cid_480818, CHEMBL1535695, BDBM76198, DTXSID90159157, CHEBI:175023, 1,3-Diisopentenyl-2,4,6,7-tetrahydroxy-9,10-dihydrophenanthrene, 6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Gancaonin U is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24822, P10696, P05186, P09923 |
| Iupac Name | 6,8-bis(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol |
| Prediction Hob | 1.0 |
| Class | Phenanthrenes and derivatives |
| Xlogp | 6.3 |
| Superclass | Benzenoids |
| Subclass | Hydrophenanthrenes |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJJXCOSDPIJFJR-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.198 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.566 |
| Synonyms | 1,3-Diisopentenyl-2,4,6,7-tetrahydroxy-9,10-dihydrophenanthrene |
| Compound Name | Gancaonin U |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -6.202243657142858 |
| Inchi | InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3 |
| Smiles | CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C(=C1O)CC=C(C)C)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrophenanthrenes |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all