Nimbin PP
PubChem CID: 14136864
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NIMBIN PP, CHEMBL2288878 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CC3CC4CC5CCCC(C)C5CC4C3C2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CC=O)OC5O)))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))OC=O)C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CC(C2CC3OC4CC5CCCC(O)C5CC4C3C2)CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(2-hydroxy-5-oxo-2H-furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H36O11 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2C=C3C(C2)OC2CC4CC=CC(=O)C4CC32)CO1 |
| Inchi Key | RSSKARHIVJZRLS-QVACKMKXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | nimbinolide, iso |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC1=CC(=O)OC1O, CC=CC(C)=O, COC, COC(C)=O |
| Compound Name | Nimbin PP |
| Exact Mass | 572.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H36O11/c1-13-15(16-11-21(34)41-26(16)35)10-17-22(13)30(5)18(12-20(33)37-6)29(4)19(32)8-9-28(3,27(36)38-7)24(29)23(25(30)40-17)39-14(2)31/h8-9,11,15,17-18,23-26,35H,10,12H2,1-7H3/t15-,17-,18-,23-,24+,25-,26?,28-,29+,30-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=CC(=O)OC3O)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776