Celapanine
PubChem CID: 442518
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| Compound Synonyms | Celapanine, 52658-32-9, DTXSID30331859, C09937, [(1S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate, AC1L9CZZ, (1R,2R,5R,6R,7R,8R,9S,12R)-5,8-Bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl pyridine-3-carboxylic acid, (1R,2R,5R,6R,7R,8R,9S,12R)-5,8-Bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl pyridine-3-carboxylic acid, CHEBI:3519, DTXCID30282953, Q27106116 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC3(CCCCC13)C2CC(C)C1CCCC1)C1CCCCC1 |
| Np Classifier Class | Agarofuran sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@@H][C@@H]OC=O)cccoc5)))))))[C@][C@@][C@H]6OC=O)ccccnc6)))))))))C)[C@H]CCC6C))))OC=O)C)))))OC5C)C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CC2COC3(CCCCC13)C2OC(O)C1CCOC1)C1CCCNC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H35NO10 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2COC3(CCCCC13)C2OC(=O)c1ccoc1)c1cccnc1 |
| Inchi Key | MHXMEJIEIHJTGN-GTTNOKDOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | celapanine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC, cC(=O)OC, cnc, coc |
| Compound Name | Celapanine |
| Exact Mass | 569.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 569.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 569.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24+,25-,29-,30+/m0/s1 |
| Smiles | CC1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084