Musabalbisiane C
PubChem CID: 131752424
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| Compound Synonyms | Musabalbisiane C, CHEBI:191515, 2-[(1R,2R,2'R,4aR,5R,5'S,6R,8R,8aS)-5'-(uran-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-[(E)-2-methylbut-2-enoyl]oxyspiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3(CCCC4CCCCC43)C2)C1 |
| Deep Smiles | C/C=C/C=O)O[C@@H]CC[C@][C@][C@@]6CO))CC=O)O))))CO))[C@H]O)C[C@H][C@]6C[C@H]O[C@H]5O)))ccocc5))))))))CO))))))CO))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Musa balbisiana. Musabalbisiane C is found in fruits. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC21COC(C2CCOC2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(1R,2R,2'R,4aR,5R,5'S,6R,8R,8aS)-5'-(furan-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-[(E)-2-methylbut-2-enoyl]oxyspiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O12 |
| Scaffold Graph Node Bond Level | c1cc(C2CC3(CCCC4CCCCC43)CO2)co1 |
| Inchi Key | CPJNTZBFGMGXON-DFBMNNFESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 3-(1,3-Dioxobutyl)oxazolidin-2-one, 3-Acetoacetyl-1,3-oxazolidin-2-one, Musabalbisiane C, 2-[(1R,2R,2'r,4R,4AS,5R,5's,6R,8ar)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-[(2-methylbut-2-enoyl)oxy]-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-yl]acetate, musabalbisiane c |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)O, CO, CO[C@H](C)O, coc |
| Compound Name | Musabalbisiane C |
| Kingdom | Organic compounds |
| Exact Mass | 568.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 568.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CC[C@@]2([C@@]3(C[C@H](O[C@H]3O)C4=COC=C4)[C@@H](C[C@H]([C@@]2([C@]1(CC(=O)O)CO)CO)O)CO)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Colensane and clerodane diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Musa Balbisiana (Plant) Rel Props:Reference:ISBN:9770972795006