Nimbolinin B
PubChem CID: 6440564
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| Compound Synonyms | NIMBOLININ B, 2-Butenoic acid, 2-methyl-, (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-7,9-bis(acetyloxy)-2-(3-furanyl)-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-5-hydroxy-1,6b,9a,12a-tetramethyl-2H,5H-cyclopent(a)isobenzofuro(7,1-gh)(3)benzoxepin-12-yl ester, (2E)-, 76689-93-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCC4C(CC5CCC6CCCC4C65)C3C2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | C/C=C/C=O)O[C@@H][C@@H]OC[C@][C@H]5[C@]C[C@]9C)C=CC)[C@@H]CC5OCC%10)O)))))cccco5))))))))))C)CCC6OC=O)C)))))OC=O)C))))))C))))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1COC(C2CC3OCCC4C(CC5OCC6CCCC4C65)C3C2)C1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,8R,11R,12S,13R,16R,20R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H46O10 |
| Scaffold Graph Node Bond Level | C1=C2C(CC1c1ccco1)OCCC1C2CC2OCC3CCCC1C32 |
| Inchi Key | AMWGLRNNROPNBO-JKXNYECQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | nimbolinin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(C)=C(C)C, COC, COC(C)=O, COC(C)O, coc |
| Compound Name | Nimbolinin B |
| Exact Mass | 626.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 626.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C35H46O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)15-26(43-20(5)37)34(30,7)24-14-27(38)44-23-13-21(22-11-10-12-40-22)18(3)28(23)35(24,31)8/h9-12,21,23-27,29-31,38H,13-16H2,1-8H3/b17-9+/t21-,23?,24?,25?,26?,27?,29-,30+,31-,33-,34+,35-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)(C(CC([C@@]3(C4[C@@]1(C5=C([C@@H](CC5OC(C4)O)C6=CC=CO6)C)C)C)OC(=O)C)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818