(10S,11R,12R,15S)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
PubChem CID: 44567214
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2CC(C)C2CCCCC2C2CCC3CC(C)C4C(CCC5CC(C)C2C3C54)C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCO[C@H]COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occcc-ccC=O)O[C@H]%27[C@@H][C@H]%31O))O)))))ccO)cc6O))O))))))cc=O)o%12))c%106)))O))O))))))))))))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OCCCC2OC(O)C2CCCCC2C2CCC3OC(O)C4C(CCC5OC(O)C2C3C54)C2CCCCC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10S,11R,12R,15S)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H22O22 |
| Scaffold Graph Node Bond Level | O=C1OCC2OCCCC2OC(=O)c2ccccc2-c2ccc3oc(=O)c4c(ccc5oc(=O)c2c3c54)-c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQHIEHIKNWLKFB-GEIWXXOPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1764705882352941 |
| Logs | -6.305 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.219 |
| Synonyms | punicalin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)O, c=O, cC(=O)OC, cO, coc |
| Compound Name | (10S,11R,12R,15S)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.06 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.06 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 782.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.290173600000003 |
| Inchi | InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25+,26+,27+,34?/m0/s1 |
| Smiles | C1[C@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)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 | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Catappa (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788171360536