Guangsangon K
PubChem CID: 11365616
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| Compound Synonyms | Guangsangon K, CHEBI:65982, (2R,3R)-2-{3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one, (2R,3R)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one, (2R,3R)-2-(3-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one, (2R,3R)-2-(3-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one, Q27134482, 832733-40-1 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C35H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFBBWTUEALDZHM-IZJPYPARSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.748 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.5 |
| Compound Name | Guangsangon K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.515293756521741 |
| Inchi | InChI=1S/C35H30O11/c1-15-10-23(19-5-2-16(36)12-26(19)40)29(31(42)20-6-3-17(37)13-27(20)41)24(11-15)30-25(39)9-8-22(32(30)43)35-34(45)33(44)21-7-4-18(38)14-28(21)46-35/h2-9,11-14,23-24,29,34-41,43,45H,10H2,1H3/t23-,24-,29-,34+,35-/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5[C@H](C(=O)C6=C(O5)C=C(C=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients