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.

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate

PubChem CID: 21631012

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

Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCCC1)C1CCCCC1
Np Classifier Class Menthane monoterpenoids, Monocyclic monoterpenoids
Deep Smiles OC[C@H]O[C@@H]OC=O)C=CC[C@H]CC6))C=C)C))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 23.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCCO1)C1CCCCC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 487.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.9
Gsk 4 400 Rule True
Molecular Formula C16H24O7
Scaffold Graph Node Bond Level O=C(OC1CCCCO1)C1=CCCCC1
Prediction Swissadme 1.0
Inchi Key CDSQRAACZGXZNE-MMNFBHMQSA-N
Silicos It Class Soluble
Fcsp3 0.6875
Logs -1.212
Rotatable Bond Count 5.0
Logd -0.028
Synonyms perilloside b
Esol Class Soluble
Functional Groups C=C(C)C, CC=C(C)C(=O)O[C@@H](C)OC, CO
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
Prediction Hob Swissadme 1.0
Exact Mass 328.152
Formal Charge 0.0
Monoisotopic Mass 328.152
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 328.36
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.1002382
Inchi InChI=1S/C16H24O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-14(20)13(19)12(18)11(7-17)22-16/h5,9,11-14,16-20H,1,3-4,6-7H2,2H3/t9-,11-,12-,13+,14-,16+/m1/s1
Smiles CC(=C)[C@H]1CCC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids