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.

Tirotundin

PubChem CID: 9975297

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

Compound Synonyms Tirotundin, [(1R,2S,4R,8S,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate, ((1R,2S,4R,8S,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.04,8)tetradecan-9-yl) 2-methylpropanoate, CHEMBL464453, GTPL8700, MEGxp0_000078, BDBM50394803, AKOS032948657, FS-10017, Q27088999
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 82.1
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCC3CCC(CCC2C1C)C3
Np Classifier Class Germacrane sesquiterpenoids
Deep Smiles O=CCC)C))O[C@@H]C[C@]C)CC[C@@]O5)[C@H]C[C@@H][C@@H]%10C=C)C=O)O5))))))C))O
Heavy Atom Count 25.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1C(O)OC2CCC3CCC(CCC21)O3
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 599.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id Q04206, Q07869, P37231, Q96RI1, P55055, Q13133
Iupac Name [(1R,2S,4R,8S,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT99
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C19H28O6
Scaffold Graph Node Bond Level C=C1C(=O)OC2CCC3CCC(CCC12)O3
Prediction Swissadme 1.0
Inchi Key VKWNXJLVNFOOOS-QNIDSSLUSA-N
Silicos It Class Soluble
Fcsp3 0.7894736842105263
Logs -2.829
Rotatable Bond Count 3.0
Logd 1.442
Synonyms tirotundin
Esol Class Soluble
Functional Groups C=C1CCOC1=O, CC(=O)OC, C[C@@](C)(O)OC
Compound Name Tirotundin
Prediction Hob Swissadme 1.0
Exact Mass 352.189
Formal Charge 0.0
Monoisotopic Mass 352.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 352.4
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 -3.5784474000000004
Inchi InChI=1S/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1
Smiles C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3(CC[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids