[(1S,12R,13R,14R)-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 14755542
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| Compound Synonyms | CHEMBL483434 |
|---|---|
| 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 | CC1CCC23CCC4C5CCCC5CC(CCCCC2C1)C43 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | C/C=CC=O)O[C@@H][C@H]C)[C@H]C)CC=CC=O)C=C[C@]6cc%12ccOCOc5c9OC%12))))))))))))OC)))OC))))))))))))/C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC1CCC23COC4C5OCOC5CC(CCCCC2C1)C43 |
| 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)-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC23COc4c5c(cc(c42)CCCCC3=C1)OCO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NACPYYYBTUKNNL-YSKMNHBWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.759 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.303 |
| Synonyms | interiorin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, COC1=C(OC)C(=O)C=C(C)C1, c1cOCO1, cOC |
| Compound Name | [(1S,12R,13R,14R)-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| 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 | -5.198936942857145 |
| Inchi | InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(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(=O)C(=C([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 |
- 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