Heteroclitin F
PubChem CID: 44575996
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| Compound Synonyms | Heteroclitin F, ((5E,7R,8R,9R)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo(8.6.1.04,17.012,16)heptadeca-1(17),10,12(16)-trien-9-yl) (Z)-2-methylbut-2-enoate, (4S,5Z,7R,8R,9R)-4-(2-Methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo(8.6.1.0,.0,)heptadeca-1(17),10,12(16)-trien-9-yl (2Z)-2-methylbut-2-enoic acid, (4S,5Z,7R,8R,9R)-4-(2-Methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.0,.0,]heptadeca-1(17),10,12(16)-trien-9-yl (2Z)-2-methylbut-2-enoic acid, [(5E,7R,8R,9R)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] (Z)-2-methylbut-2-enoate, CHEMBL519496, 144049-67-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CC3CCCC3C3CCC1C23 |
| Deep Smiles | COC=O)/C=CC[C@@H]C)[C@@H]C)[C@H]ccC8COc5ccc9)OCO5))))))))C=O)C=O)OC)))))))OC=O)/C=CC))/C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | CC1CCCCC2CC3OCOC3C3OCC1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(5E,7R,8R,9R)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O10 |
| Scaffold Graph Node Bond Level | C=C1CCCCc2cc3c(c4c2C1CO4)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZHLOZOCPVZWTE-JFKIBXCKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.206 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.826 |
| Synonyms | heteroclitin f |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, COC(=O)/C=C(/C)C, COC(=O)C(C)=O, c1cOCO1, cOC |
| Compound Name | Heteroclitin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 514.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.820767400000002 |
| Inchi | InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9+/t14-,15-,21-,27?/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](C/C(=C\C(=O)OC)/C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all