methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18R)-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate
PubChem CID: 21681049
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| Compound Synonyms | SCHEMBL2230208 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1C1CC2CC3C(CC4CCC(C)C5CCC3C45)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@H][C@@H][C@]6C)C=CC=O)[C@@]6C)CO9 |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CCC2CC3C4CC(C5CCOC5O)CC4OC3C3OCC1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18R)-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O8 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1C1C=C2C(C1)OC1C2CC2C=CC(=O)C3COC1C23 |
| Inchi Key | LUGYVZIXJLEPQF-CNNNJUAPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | margosinolide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1=CC(O)OC1=O, CC=CC(C)=O, COC, COC(C)=O |
| Compound Name | methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18R)-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate |
| Exact Mass | 484.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H32O8/c1-12-13(14-9-19(30)35-24(14)31)8-15-20(12)27(4)16(10-18(29)32-5)25(2)7-6-17(28)26(3)11-33-21(22(25)26)23(27)34-15/h6-7,9,13,15-16,19,21-23,30H,8,10-11H2,1-5H3/t13-,15-,16-,19?,21-,22-,23-,25-,26-,27-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=CC(OC3=O)O)O[C@H]4[C@@]2([C@@H]([C@]5(C=CC(=O)[C@@]6([C@@H]5[C@H]4OC6)C)C)CC(=O)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788171360536; ISBN:9788172360818; ISBN:9788185042053