Neochamaejasmine A
PubChem CID: 5320060
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| Compound Synonyms | Neochamaejasmine A, Neochamaejasmin A, 90411-13-5, (2S,3S)-3-[(2S,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, CHEMBL452374, RNQBLQALVMHBKH-OIWKEWRZSA-, AKOS040760064, FS-7545, HY-126412, CS-0103621, InChI=1/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-/m1/s1, Rel-(+)-(2S,2'S,3S,3'S)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,3'-bichromane]-4,4'-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | Occcccc6))[C@H]OcccO)ccc6C=O)[C@H]%10[C@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S)-3-[(2S,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 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNQBLQALVMHBKH-OIWKEWRZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -5.716 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.932 |
| Synonyms | neochamaejasmin a |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Neochamaejasmine 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 |
| 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 | -6.360075200000002 |
| 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-/m1/s1 |
| 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 |
| 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 Picea Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all