Methyl 2-[6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
PubChem CID: 100017
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| Compound Synonyms | Nimbolide, 25990-37-8, methyl 2-[6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate, NSC309909, Methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate, NSC-309909, methyl 2-(6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo(9.6.1.02,9.04,8.015,18)octadeca-7,13-dien-10-yl)acetate, MEGxp0_001495, CHEMBL1968854, SCHEMBL16561839, NCI60_002662, XN164985, F82256, 874-681-5, METHYL 2-[6-(FURAN-3-YL)-7,9,11,15-TETRAMETHYL-12,16-DIOXO-3,17-DIOXAPENTACYCLO[9.6.1.0(2),?.0?,?.0(1)?,(1)?]OCTADECA-7,13-DIEN-10-YL]ACETATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC4CC(C5CCCC5)CC4C3CC3C(C)CCC1C32 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)CCCC)COCC5=CC)CC5)ccocc5))))))))))CCC6C)C=O)C=CC6C)C=O)O9 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(O)OC3C4OC5CC(C6CCOC6)CC5C4CC1C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O7 |
| Scaffold Graph Node Bond Level | O=C1OC2C3OC4CC(c5ccoc5)C=C4C3CC3C(=O)C=CC1C32 |
| Inchi Key | JZIQWNPPBKFOPT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Methyl 2-[6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadeca-7,13-dien-10-yl]acetic acid, nimbolide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=CC(C)=O, COC, COC(C)=O, coc |
| Compound Name | Methyl 2-[6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate |
| Kingdom | Organic compounds |
| Exact Mass | 466.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 466.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3 |
| Smiles | CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Limonoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2614419