Musabalbisiane A
PubChem CID: 131752422
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| Compound Synonyms | Musabalbisiane A, CHEBI:169153, (1S,2R,2'R,4aS,5R,5'S,6R,8R,8aR)-1-(carboxymethyl)-4a,8a-diormyl-5'-(uran-3-yl)-2,2',8-trihydroxy-6-(hydroxymethyl)spiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3(CCCC4CCCCC43)C2)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@@H]C[C@@H]O)[C@][C@][C@@]6C[C@H]O[C@H]5O)))ccocc5))))))))C=O))CC[C@H][C@@]6CC=O)O)))C=O)O)))O)))))C=O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Musa balbisiana. Musabalbisiane A is found in fruits. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC21COC(C2CCOC2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,2'R,4aS,5R,5'S,6R,8R,8aR)-1-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2,2',8-trihydroxy-6-(hydroxymethyl)spiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O12 |
| Scaffold Graph Node Bond Level | c1cc(C2CC3(CCCC4CCCCC43)CO2)co1 |
| Inchi Key | OCCSGWHBAQZQOW-ZUKDTQBBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | (1R,2R,2'r,4R,4AR,5S,5's,6R,8as)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-carboxylate, musabalbisiane a |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=O, CO, CO[C@H](C)O, coc |
| Compound Name | Musabalbisiane A |
| Kingdom | Organic compounds |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1 |
| Smiles | C1C[C@@]2([C@@]3(C[C@H](O[C@H]3O)C4=COC=C4)[C@@H](C[C@H]([C@@]2([C@]([C@@H]1O)(CC(=O)O)C(=O)O)C=O)O)CO)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Colensane and clerodane diterpenoids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Musa Balbisiana (Plant) Rel Props:Reference:ISBN:9770972795006