2''-O-p-Hydroxybenzoylorientin
PubChem CID: 44257953
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| Compound Synonyms | 2''-O-p-Hydroxybenzoylorientin, LMPK12110516 |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,4S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEKZKYQEOBRVSP-FMFZYQPBSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.268 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.151 |
| Compound Name | 2''-O-p-Hydroxybenzoylorientin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9578925707317105 |
| Inchi | InChI=1S/C28H24O13/c29-10-20-23(36)24(37)27(41-28(38)11-1-4-13(30)5-2-11)26(40-20)22-17(34)8-16(33)21-18(35)9-19(39-25(21)22)12-3-6-14(31)15(32)7-12/h1-9,20,23-24,26-27,29-34,36-37H,10H2/t20?,23?,24-,26-,27?/m0/s1 |
| Smiles | C1=CC(=CC=C1C(=O)OC2[C@H](C(C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Source_db:cmaup_ingredients