cinchonain IIa
PubChem CID: 11765545
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| Compound Synonyms | cinchonain IIa, CHEMBL491581, AKOS040761503, HY-133965, CS-0136104, 2,10-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C(C4CCCC5CCC(C6CCCCC6)CC54)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | O=COcccO)ccc6[C@H]C%10)cccccc6)O))O)))))))O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C(CCC3C(C4CCCC5CCC(C6CCCCC6)OC54)CC(C4CCCCC4)OC32)O1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H32O15 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)c2c(ccc3c2OC(c2ccccc2)CC3c2cccc3c2OC(c2ccccc2)CC3)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWZBNZUABGSPSN-WRYDCQAKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2051282051282051 |
| Logs | -4.998 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.524 |
| Synonyms | cinchonain iia |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cO, cOC, cOC(C)=O |
| Compound Name | cinchonain IIa |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 740.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.5826651111111145 |
| Inchi | InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28-,34+,35-,36-,37-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H](CC(=O)O5)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)C8=CC(=C(C=C8)O)O)O |
| Nring | 8.0 |
| 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 Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all