Isochamaejasmin
PubChem CID: 390361
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| Compound Synonyms | Isochamaejasmin, 93859-63-3, Isochamaejasmine, 3,3''-Binaringenin, CHEBI:5994, (2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, (2R,2'S,3S,3'R)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-[3,3'-bi-1-benzopyran]-4,4'-dione, iso-chamaejasmin, NSC687700, (2R,2'S,3S,3'R)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-(3,3'-bi-1-benzopyran)-4,4'-dione, (2S,3R)-3-((2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, CHEMBL3318021, DTXSID101317073, HY-N3497, LMPK12040001, AKOS032949024, FS-7544, NSC-687700, DA-74543, CS-0024384, C09758, Q27106969 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R)-3-[(2R,3S)-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-SQYWJIFTSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -6.219 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.87 |
| Compound Name | Isochamaejasmin |
| 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 Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all