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.

2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6R*,7S*,9R*,10Z,11aR*))-

PubChem CID: 5320177

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

ℹ️ Click here to know more about the properties
Compound Synonyms Niveusin C, BRN 5144403, 75680-27-2, 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6R*,7S*,9R*,10Z,11aR*))-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 102.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCC3CCC(CCC2C1C)C3
Np Classifier Class Germacrane sesquiterpenoids
Deep Smiles C/C=C/C=O)O[C@@H]C[C@@]C)O[C@]C[C@@H]5O)))/C=C[C@@H][C@@H]9C=C)C=O)O5))))))/C))O))))))))C
Heavy Atom Count 27.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1C(O)OC2CCC3CCC(CCC21)O3
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 751.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(1R,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.1
Gsk 4 400 Rule True
Molecular Formula C20H26O7
Scaffold Graph Node Bond Level C=C1C(=O)OC2C=CC3CCC(CCC12)O3
Prediction Swissadme 1.0
Inchi Key WGVJNQGTZSPMCY-RPBBZJPTSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -2.442
Rotatable Bond Count 3.0
Logd 0.924
Synonyms niveusin c
Esol Class Soluble
Functional Groups C/C(=C/C)[C@](C)(O)OC, C/C=C(C)C(=O)OC, C=C1CCOC1=O, CO
Compound Name 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6R*,7S*,9R*,10Z,11aR*))-
Prediction Hob Swissadme 1.0
Exact Mass 378.168
Formal Charge 0.0
Monoisotopic Mass 378.168
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 378.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -2.693810200000001
Inchi InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6+,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1
Smiles C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Barleria Prionitis (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138
  • 4. Outgoing r'ship FOUND_IN to/from Iris Halophila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home