Heteroclitin C
PubChem CID: 558337
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| Compound Synonyms | Heteroclitin B, Heteroclitin C, 140461-47-8, Schisanwilsonin N, 83864-70-4, (3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) 2-methylbut-2-enoate, 140460-42-0, 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0(2),?.0(1)?,(1)?]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-yl (2E)-2-methylbut-2-enoate, Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 2-butenoic acid deriv., Angeloylisogomisin O, FM137545, B0005-152344, (2Z)-2-Methyl-2-butenoic acid (6R,7R,8R,13aS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]be nzodioxol-8-yl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | CC=CC=O)OCCC)CC)Ccc-cc8ccOCOc5c9OC)))))))))))cOC))ccc6)OC)))OC))))))))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CC3OCOC3CC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) 2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O8 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 |
| Inchi Key | PZUDCPSZWPLXKT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | heteroclitin b, heteroclitin c |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C(=O)OC, c1cOCO1, cOC |
| Compound Name | Heteroclitin C |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3 |
| Smiles | CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Reference:ISBN:9788172362461