Chamaejasmenin A
PubChem CID: 71728343
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| Compound Synonyms | Chamaejasmenin A, 4',4'''-Di-O-methylisochamaejasmin, 1620921-68-7, (2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, CHEBI:65614, (2R*,2'S*,3S*,3'R*)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione, 89618-14-4, rel-(-)-(3,3'-bi-4H-1-benzopyran)-4,4'-dione,2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl), rel-(2R,2'S,3S,3'R)-5,5',7,7'-Tetrahydroxy-2,2'-bis(4-methoxyphenyl)-[3,3'-bichromane]-4,4'-dione, DTXSID50904221, (2S,3R)-3-((2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, (2S,3R)-3-((2S,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, (2S,3R)-3-[(2S,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, DTXCID501333370, HY-N9225, AKOS040761128, FS-8810, DA-51816, DA-70035, CS-0159011, G67819, Q27134080 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6))[C@@H]OcccO)ccc6C=O)[C@H]%10[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))OC)))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H26O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTCICADMSGBCKA-COWFKMKXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1875 |
| Logs | -5.926 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.236 |
| Synonyms | chamaejasmenin a |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Chamaejasmenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.796667142857145 |
| Inchi | InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31+,32- |
| Smiles | COC1=CC=C(C=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)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all