2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3,7-dihydroxychromen-4-one
PubChem CID: 12137389
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C35H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLHYTPGAAHLCBQ-BIWUZHOCSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.27 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.891 |
| Compound Name | 2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.767758244444447 |
| Inchi | InChI=1S/C35H28O10/c1-16-10-25(21-6-3-18(36)13-28(21)40)31(32(42)22-7-4-19(37)14-29(22)41)26(11-16)24-12-17(2-9-27(24)39)35-34(44)33(43)23-8-5-20(38)15-30(23)45-35/h2-9,11-15,25-26,31,36-41,44H,10H2,1H3/t25-,26+,31-/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(=C4)C5=C(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