Nimbandiol
PubChem CID: 157277
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| Compound Synonyms | NIMBANDIOL, 78916-53-7, 2H-Cyclopenta(b)naphtho(2,3-d)furan-10-carboxylic acid,2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-5,6-dihydroxy-1,6,9a,10a-tetramethyl-9-oxo-, methyl ester, (2R,3aS,4aS,5R,5aS,6R,9aR,10S,10aR)-, methyl 2-((1S,2R,3S,4R,8S,9S,10R,13R,15S)-13-(furan-3-yl)-2,4-dihydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo(8.6.0.03,8.011,15)hexadeca-5,11-dien-9-yl)acetate, methyl 2-[(1S,2R,3S,4R,8S,9S,10R,13R,15S)-13-(furan-3-yl)-2,4-dihydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate, DTXSID001000140, Methyl [2-(furan-3-yl)-5,6-dihydroxy-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)[C@H]O[C@@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@@]6C)C=O)C=C[C@@]6C)O)))))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1S,2R,3S,4R,8S,9S,10R,13R,15S)-13-(furan-3-yl)-2,4-dihydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O7 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 |
| Inchi Key | PFQPGZDVNHHXLR-DRHPPGAKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | nimbandiol |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=CC, CC(C)=C(C)C, CO, COC, COC(C)=O, coc |
| Compound Name | Nimbandiol |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H32O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)26(4)17(11-19(28)31-5)25(3)18(27)6-8-24(2,30)22(25)21(29)23(26)33-16/h6-9,12,15-17,21-23,29-30H,10-11H2,1-5H3/t15-,16+,17-,21-,22+,23-,24-,25-,26-/m1/s1 |
| Smiles | CC1=C2[C@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@@H]([C@H]4O)[C@](C=CC5=O)(C)O)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:9788172362089