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Dehydrobrusatol

PubChem CID: 59087297

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Compound Synonyms Dehydrobrusatol, brusatol, dehydro-, methyl (1R,2S,3R,6R,13S,14R,15R,16S,17S)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadeca-8,11-diene-17-carboxylate, methyl (1R,2S,3R,6R,13S,14R,15R,16S,17S)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate, CHEMBL2037040
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2C(C1)CC1CC(C)CC3C4CCC2C13CC4
Np Classifier Class Quassinoids
Deep Smiles COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)C=CC)C)))))C=O)O[C@@H]6CC=CC=O)C=C[C@@]6[C@H]%14[C@H][C@@H]%19O))O)))C)))O)))C
Heavy Atom Count 37.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(C1)CC1OC(O)CC3C4CCC2C13CO4
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 1210.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name methyl (1R,2S,3R,6R,13S,14R,15R,16S,17S)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.5
Gsk 4 400 Rule False
Molecular Formula C26H30O11
Scaffold Graph Node Bond Level O=C1C=CC2C(=C1)CC1OC(=O)CC3C4CCC2C13CO4
Prediction Swissadme 0.0
Inchi Key FVPJJJBZBYEPPP-IRPUDBTHSA-N
Silicos It Class Soluble
Fcsp3 0.6153846153846154
Logs -4.166
Rotatable Bond Count 5.0
Logd 0.838
Synonyms dehydrobrusatol
Esol Class Soluble
Functional Groups CC(C)=CC(=O)OC, CC1=C(C)C(=O)C(O)=CC1, CO, COC, COC(C)=O
Compound Name Dehydrobrusatol
Prediction Hob Swissadme 0.0
Exact Mass 518.179
Formal Charge 0.0
Monoisotopic Mass 518.179
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 518.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.6760930000000007
Inchi InChI=1S/C26H30O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,8,14,17-21,27,30-31H,7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26+/m1/s1
Smiles CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids