Cinchonain Ib
PubChem CID: 10456516
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| Compound Synonyms | cinchonain Ib, 85022-69-1, Cinchonain-Ib, F742N63ATR, UNII-F742N63ATR, (2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one, (2R,3R,10S)-2,10-Bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-2H,8H-benzo(1,2-b:3,4-b')dipyran-8-one, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one, 2,10-bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-, (2R,3R,10S)-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 2,10-bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-, (2R-(2alpha,3alpha,10beta))-, DTXSID00440220, DTXSID40331901, C24H20O9, Cinchonain-1b, CHEMBL401058, SCHEMBL1918126, DTXCID50282995, AKOS040762688, CS-0203746, Q5120191, 2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 2,10-BIS(3,4-DIHYDROXYPHENYL)-3,4,9,10-TETRAHYDRO-3,5-DIHYDROXY-, (2R-(2.ALPHA.,3.ALPHA.,10.BETA.))- |
|---|---|
| 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 | CC1CC2CCC3CCC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | O=COcccO)ccc6[C@@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H]C6)O))cccccc6)O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C(CCC3CCC(C4CCCCC4)OC32)O1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one |
| Prediction Hob | 0.0 |
| 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)c2c(ccc3c2OC(c2ccccc2)CC3)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKCOZWLUAKSRQM-IBUUURQNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2083333333333333 |
| Logs | -4.145 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.763 |
| Synonyms | cinchonain ia |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC, cOC(C)=O |
| Compound Name | Cinchonain Ib |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -4.327809363636365 |
| Inchi | InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O |
| Nring | 5.0 |
| 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 Cinchona Pubescens (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all