CID 102351387
PubChem CID: 102351387
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| Compound Synonyms | Chamaejasmenin C, 89595-70-0, AKOS040761480, HY-123897, CS-0086777 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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)OC))))))))cccccc6))OC)))))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H28O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCENZFSDCKZBLJ-HDFRUCAHSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2121212121212121 |
| Logs | -5.531 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.456 |
| Synonyms | chamaejasmenin c |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | CID 102351387 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.6 |
| 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 | -7.009400655813955 |
| Inchi | InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32-,33-/m1/s1 |
| 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)OC)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