Cinchonain Id
PubChem CID: 21676382
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| Compound Synonyms | cinchonain Id, (4S,8R,9R)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano(2,3-h)chromen-2-one, (4S,8R,9R)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one, CHEMBL399238, 85022-67-9, LMPK12020086 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2CCC3CC(C4CCCCC4)CCC3C2C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | O=CC[C@@H]cccccc6)O))O)))))ccO6)cC[C@@H]O)[C@H]Oc6cc%10O)))))cccccc6)O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCC3OC(C4CCCCC4)CCC3C2O1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,8R,9R)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H20O9 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)c2ccc3c(c2O1)CCC(c1ccccc1)O3 |
| Inchi Key | AKZBEMDOKOHIFM-IBUUURQNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cinchonain id |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC, cOC(C)=O |
| Compound Name | Cinchonain Id |
| Exact Mass | 452.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 452.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C=C5)O)O)O |
| 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 Cinchona Pubescens (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10823708