Bassianin
PubChem CID: 54714264
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| Compound Synonyms | Bassianin, 54278-73-8, 3-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCC/C=C/C=C/C=C/C=O)ccO)ccnc6=O))O)))cccccc6))O)))))))))))))C)))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCCCC2)CN1 |
| Classyfire Subclass | Phenylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO5 |
| Scaffold Graph Node Bond Level | O=c1ccc(-c2ccccc2)c[nH]1 |
| Inchi Key | LJUJZTYMRBJWDZ-ZDNNFFFZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | bassianin, bassianin (yielding bassic acid arabinose,glucose, rhamnose, xylose, protobassic acid) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(=O)/C=C/C=C/C(C)=C/C, cO, cn(c)O |
| Compound Name | Bassianin |
| Exact Mass | 395.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 395.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H25NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27,29H,4H2,1-3H3/b7-5+,8-6+,16-13+ |
| Smiles | CCC(C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084