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Marrubenol

PubChem CID: 10449689

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Compound Synonyms marrubenol, 560-58-7, (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol, (1R,3R,4R,4aS,8S,8aS)-4-(2-(furan-3-yl)ethyl)-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol, CHEMBL389065, SCHEMBL4450048, DTXSID201318381, NS00093866
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 73.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CCC2CCCC3CCCCC32)C1
Np Classifier Class Labdane diterpenoids
Deep Smiles OC[C@@]C)CCC[C@][C@H]6[C@H]O)C[C@H][C@]6O)CCccocc5))))))))C)))))C
Heavy Atom Count 24.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCCC2CCC1CCOC1
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 455.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C20H32O4
Scaffold Graph Node Bond Level c1cc(CCC2CCCC3CCCCC32)co1
Prediction Swissadme 1.0
Inchi Key NZMHIKFTAXRIDL-FQFOHHTNSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8
Logs -3.592
Rotatable Bond Count 4.0
Logd 2.372
Synonyms marrubenol
Esol Class Soluble
Functional Groups CO, coc
Compound Name Marrubenol
Prediction Hob Swissadme 1.0
Exact Mass 336.23
Formal Charge 0.0
Monoisotopic Mass 336.23
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 336.5
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 -3.7188930666666664
Inchi InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1
Smiles C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids