[(1S)-15-hydroxy-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] 2-methylbut-2-enoate
PubChem CID: 138112747
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC3CC4CCCC4C4CCC12C34 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | CC=CC=O)OCCC)CC)CO)C=CC=CC=O)[C@]6cc%12ccOCOc5c9OC%12)))))))))))))OC)))OC)))))))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CCCC2CCCCC3CC4OCOC4C4OCC12C34 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-15-hydroxy-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] 2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O9 |
| Scaffold Graph Node Bond Level | O=C1C=CC=C2CCCCc3cc4c(c5c3C12CO5)OCO4 |
| Inchi Key | XUIUDMCZUMRZDC-QUZFBWKNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | heteroclitin e |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C(=O)OC, CO, COC1=C(OC)C(=O)CC(C)=C1, c1cOCO1, cOC |
| Compound Name | [(1S)-15-hydroxy-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] 2-methylbut-2-enoate |
| Exact Mass | 498.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H30O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h7-9,13-14,20-21,28H,10-11H2,1-6H3/t13?,14?,20?,21?,27-/m0/s1 |
| Smiles | CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)O)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