Ugonin Q
PubChem CID: 44233940
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| Compound Synonyms | ugonin Q, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(((1S,5S)-5-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)methyl)chromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(1S,5S)-5-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl]chromen-4-one, CHEMBL562706, SCHEMBL19665233, 1173928-66-9 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(1S,5S)-5-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C25H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OISBJOVEPZACQR-CVEARBPZSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.54 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.641 |
| Compound Name | Ugonin Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.702451200000001 |
| Inchi | InChI=1S/C25H26O7/c1-12-15(25(2,3)7-6-16(12)26)9-14-18(28)10-22-23(24(14)31)20(30)11-21(32-22)13-4-5-17(27)19(29)8-13/h4-5,8,10-11,15-16,26-29,31H,1,6-7,9H2,2-3H3/t15-,16+/m1/s1 |
| Smiles | CC1(CC[C@@H](C(=C)[C@H]1CC2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all