This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Chrysanin

PubChem CID: 101316713

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Chrysanin, NS00094037
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CC3CCCC(C)C3CC2C1C
Np Classifier Class Eudesmane sesquiterpenoids
Deep Smiles C/C=CC=O)O[C@H][C@H][C@@H]OC=O)C5=C))))C[C@@][C@@H]6C=C)CC[C@H]6O))))))C))))))))/C
Heavy Atom Count 25.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCCC2CC3OC(O)C(C)C3CC12
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 676.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C20H26O5
Scaffold Graph Node Bond Level C=C1CCCC2CC3OC(=O)C(=C)C3CC12
Prediction Swissadme 1.0
Inchi Key CCJPWAPOFONQQT-KMJRVMNLSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -3.335
Rotatable Bond Count 3.0
Logd 2.079
Synonyms chrysanin
Esol Class Soluble
Functional Groups C/C=C(/C)C(=O)OC, C=C(C)C, C=C1CCOC1=O, CO
Compound Name Chrysanin
Prediction Hob Swissadme 1.0
Exact Mass 346.178
Formal Charge 0.0
Monoisotopic Mass 346.178
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 346.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -3.5790226000000005
Inchi InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14+,15+,16+,17-,20-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@H](C[C@@]3([C@@H]1C(=C)CC[C@H]3O)C)OC(=O)C2=C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids