methyl 2-[(1S,2R,8R,9S,10R,13R)-2-acetyloxy-13-(furan-3-yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-4,11-dien-9-yl]acetate
PubChem CID: 44715635
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)[C@H]OCC5=CC)[C@@H]C5)ccocc5))))))))))[C@@H]C[C@]6C)C=O)CC=C6C)))))))OC=O)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 2-[(1S,2R,8R,9S,10R,13R)-2-acetyloxy-13-(furan-3-yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-4,11-dien-9-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O7 |
| Scaffold Graph Node Bond Level | O=C1CC=CC2CC3OC4CC(c5ccoc5)C=C4C3CC12 |
| Inchi Key | TXDYFFZJOSDMMR-CFMVMBKJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | nimbinene |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CC=C(C)C, COC, COC(C)=O, coc |
| Compound Name | methyl 2-[(1S,2R,8R,9S,10R,13R)-2-acetyloxy-13-(furan-3-yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-4,11-dien-9-yl]acetate |
| Exact Mass | 482.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 482.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H34O7/c1-14-7-8-21(30)27(4)20(12-22(31)32-6)28(5)24-15(2)18(17-9-10-33-13-17)11-19(24)35-26(28)25(23(14)27)34-16(3)29/h7,9-10,13,18-20,23,25-26H,8,11-12H2,1-6H3/t18-,19?,20-,23?,25-,26-,27+,28-/m1/s1 |
| Smiles | CC1=CCC(=O)[C@]2(C1[C@H]([C@@H]3[C@]([C@@H]2CC(=O)OC)(C4=C([C@@H](CC4O3)C5=COC=C5)C)C)OC(=O)C)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 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818