Heteroclitin D
PubChem CID: 10367978
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| Compound Synonyms | Heteroclitin D, 140369-76-2, [(1S,12R,13R,14R)-18,19-Dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate, 952287-15-9, HeteroclitinH, Heteroclitin H, ((1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo(9.9.1.01,16.04,21.05,9)henicosa-4(21),5(9),10,16,18-pentaen-12-yl) (Z)-2-methylbut-2-enoate, CHEMBL485478, CHEBI:228878, AKOS040757693, AC-31925 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC3CC4CCCC4C4CCC12C34 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | C/C=CC=O)O[C@@H][C@H]C)[C@H]C)CC=CC=CC=O)[C@]6cc%12ccOCOc5c9OC%12)))))))))))))OC)))OC)))))))))))/C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CCCC2CCCCC3CC4OCOC4C4OCC12C34 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC=C2CCCCc3cc4c(c5c3C12CO5)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGWKMZYZZCWGCK-YSKMNHBWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.587 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.425 |
| Synonyms | heteroclitin d |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, COC1=C(OC)C(=O)CC(C)=C1, c1cOCO1, cOC |
| Compound Name | Heteroclitin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 482.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.192636942857145 |
| Inchi | InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
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