Glycinoeclepin B
PubChem CID: 131752130
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| Compound Synonyms | Glycinoeclepin B |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1(CC1CCC3CCCC3C1)C2 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]CC=CC=CC[C@@][C@]95C))C)[C@@H]C[C@@H]/C=C/C=O)O))C)))O)))C))))))C=O)O)))C[C@]CC[C@H]O5)CC6=O))C)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of root of Phaseolus vulgaris (kidney bean). Glycinoeclepin B is found in pulses, yellow wax bean, and green bean. |
| Scaffold Graph Node Level | OC1CC2CCC1(CC1CCC3CCCC3C1)O2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,7R,7aS)-7-acetyloxy-1-[(E,2R,4S)-6-carboxy-4-hydroxyhept-5-en-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H42O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC1(CC1=CC3=CCCC3CC1)O2 |
| Inchi Key | RMMQUGYNWLQNHP-YELRAYEVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | (1S,7R,7AS)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylate, glycinoeclepin b |
| Substituent Name | Sesquiterpenoid, Medium-chain hydroxy acid, Medium-chain fatty acid, Methyl-branched fatty acid, Heterocyclic fatty acid, Cyclohexanone, Branched fatty acid, Fatty acyl, Fatty acid, Unsaturated fatty acid, 3-furanone, Dicarboxylic acid or derivatives, Acetate salt, Oxolane, Secondary alcohol, Ketone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(=CC)C(=O)O, CC(=O)OC, CC(C)=O, CC=C(C)C(C(=O)O)=C(C)C, CO, COC |
| Compound Name | Glycinoeclepin B |
| Kingdom | Organic compounds |
| Exact Mass | 558.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 558.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1 |
| Smiles | C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)OC(=O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729