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.

Petasitolone

PubChem CID: 5320506

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

Compound Synonyms Petasitolone, 35124-22-2, UNII-05X5L9F9XM, 05X5L9F9XM, 2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-3-(1-hydroxy-1-methylethyl)-4a,5-dimethyl-, (4aR,5S,8aR)-, 2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-3-(1-hydroxy-1-methylethyl)-4a,5-dimethyl-, (4ar-(4aalpha,5alpha,8aalpha))-, DTXSID30188628, CHEBI:173720, (4aR,5S,8aR)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one, Q27236148, 2(1H)-NAPHTHALENONE, 4A,5,6,7,8,8A-HEXAHYDRO-3-(1-HYDROXY-1-METHYLETHYL)-4A,5-DIMETHYL-, (4AR-(4A.ALPHA.,5.ALPHA.,8A.ALPHA.))-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC2C1
Np Classifier Class Eremophilane sesquiterpenoids
Deep Smiles O=CC[C@H]CCC[C@@H][C@]6C=C%10CO)C)C))))C))C
Heavy Atom Count 17.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 367.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4aR,5S,8aR)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C15H24O2
Scaffold Graph Node Bond Level O=C1C=CC2CCCCC2C1
Prediction Swissadme 1.0
Inchi Key LYFRYUAWUBLCKH-FIXISWKDSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -3.181
Rotatable Bond Count 1.0
Logd 3.192
Synonyms petasitolone
Esol Class Soluble
Functional Groups CC(=O)C(C)=CC, CO
Compound Name Petasitolone
Prediction Hob Swissadme 1.0
Exact Mass 236.178
Formal Charge 0.0
Monoisotopic Mass 236.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 236.35
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.501101
Inchi InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h9-11,17H,5-8H2,1-4H3/t10-,11+,15+/m0/s1
Smiles C[C@H]1CCC[C@H]2[C@@]1(C=C(C(=O)C2)C(C)(C)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids