Dihydroxyacidissiminol
PubChem CID: 101676196
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dihydroxyacidissiminol, CHEMBL4080888, CHEBI:175474, DTXSID201135755, Benzamide, N-[2-[4-[(4,6,7-trihydroxy-3,7-dimethyl-2-octenyl)oxy]phenyl]ethyl]-, N-[2-[4-[(E)-4,6,7-trihydroxy-3,7-dimethyloct-2-enoxy]phenyl]ethyl]benzamide, 160387-10-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | C/C=CCOcccccc6))CCNC=O)cccccc6)))))))))))))))))/CCCCO)C)C))O)))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Alkaloid from fruits of Limonia acidissima (wood apple). Dihydroxyacidissiminol is found in beverages and fruits. |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[2-[4-[(E)-4,6,7-trihydroxy-3,7-dimethyloct-2-enoxy]phenyl]ethyl]benzamide |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H33NO5 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDCAKUNBXRNADM-NBVRZTHBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -3.94 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.413 |
| Synonyms | Dihydroxyacidissiminol, N-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidate, dihydroxyacidissiminol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, cC(=O)NC, cOC |
| Compound Name | Dihydroxyacidissiminol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.236 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 427.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.218405812903226 |
| Inchi | InChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+ |
| Smiles | C/C(=C\COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C(CC(C(C)(C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzamides |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9770972795006