Isoneochamaejasmin A
PubChem CID: 12991583
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| Compound Synonyms | Isoneochamaejasmin A, 871319-96-9, Isoneochamaejasmine A, (2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, HY-N3205A, AKOS040763694, FS-7547, DA-64556, CS-0103805, (2R,3R)-3-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNQBLQALVMHBKH-JXALSKIBSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -5.899 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.953 |
| Compound Name | Isoneochamaejasmin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.360075200000002 |
| Inchi | InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29-,30+ |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients