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Bruceantin

PubChem CID: 5281304

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Compound Synonyms BRUCEANTIN, 41451-75-6, Bruceantine, NSC 165563, NSC-165563, UNII-S3NW88DI4T, S3NW88DI4T, NSC165563, (-)-Bruceantin, BRUCEANTIN [MI], Bruceantin(NSC165563), MLS002703020, CHEBI:3188, NCI-165563, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, 4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid, PICRAS-3-EN-21-OIC ACID, 15-(((2E)-3,4-DIMETHYL-1-OXO-2-PENTEN-1-YL)OXY)-13,20-EPOXY-3,11,12-TRIHYDROXY-2,16-DIOXO-, METHYL ESTER, (11.BETA.,12.ALPHA.,15.BETA.)-, Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-, Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))- (9CI), 2H-3, 11c-(Epoxymethano)phenanthro(10,1-bc)pyran, Picras-3-en-21-oic Acid Derivative, 2H-3, 11c-(Epoxymethano)phenanthro[10,1-bc]pyran, Picras-3-en-21-oic Acid Derivative, 2H-3,11c-(Epoxymethano)phenanthro(10,1-bc)pyran, picras-3-en-21-oic acid deriv., (11Beta,12alpha,15beta(E))-15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic Acid Methyl Ester, [11beta,12alpha,15beta(E)]-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxoPicras-3-en-21-oic Acid Methyl Ester, 4-((E)-3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-prop-1-enyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid, Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(((2E)-3,4-dimethylpent-2-enoyl)oxy)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.0,.0,.0,)nonadec-9-ene-17-carboxylic acid, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-((E)-3,4-dimethylpent-2-enoyl)oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate, Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0,.0,.0,]nonadec-9-ene-17-carboxylic acid, Picras-3-en-21-oic Acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11, 12-trihydroxy-2,16-dioxo-, Methyl Ester, (11beta,12alpha,15beta(E)), Picras-3-en-21-oic Acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11, 12-trihydroxy-2,16-dioxo-, Methyl Ester, (11beta,12alpha,15beta(E)), Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.(E))-, Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-, CHEMBL509895, SCHEMBL16742407, IRQXZTBHNKVIRL-GOTQHHPNSA-N, HY-N0840, Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.(E))-, MFCD00866510, DA-61911, MS-30048, C08749, 2H-3,1-bc]pyran, picras-3-en-21-oic acid deriv., Q27105979, 2H-3,11c-(Epoxymethano)phenanthro(10,1-bc)pyran, picras-3-en-21-oic acid deriv. (9CI), PICRAS-3-EN-21-OIC ACID, 15-(((2E)-3,4-DIMETHYL-1-OXO-2-PENTEN-1-YL)OXY)-13,20-EPOXY-3,11,12-TRIHYDROXY-2,16-DIOXO-, METHYL ESTER, (11BETA,12ALPHA,15BETA)-, Picras-3-en-21-oic acid, 15-((3, 4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2, 16-dioxo-, methyl ester (11beta,12alpha,15beta(E))-, Picras-3-en-21-oic acid, 15-((3, 4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2, 16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-, Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-(9CI), Picras-3-en-21-oic acid, 15-[(3, 4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2, 16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E)]-, Picras-3-en-21-oic acid, 15-[(3, 4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2, 16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-, Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]-
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 CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5
Np Classifier Class Quassinoids
Deep Smiles COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)/C=C/CC)C))C)))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O
Heavy Atom Count 39.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 1200.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id P10635, Q72547, n.a., P0DTD1
Iupac Name methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT110
Xlogp 1.7
Gsk 4 400 Rule False
Molecular Formula C28H36O11
Scaffold Graph Node Bond Level O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5
Prediction Swissadme 0.0
Inchi Key IRQXZTBHNKVIRL-GOTQHHPNSA-N
Silicos It Class Soluble
Fcsp3 0.7142857142857143
Logs -4.232
Rotatable Bond Count 6.0
Logd 0.805
Synonyms bruceantin
Esol Class Soluble
Functional Groups C/C(C)=C/C(=O)OC, CC(=O)C(O)=C(C)C, CO, COC, COC(C)=O
Compound Name Bruceantin
Prediction Hob Swissadme 0.0
Exact Mass 548.226
Formal Charge 0.0
Monoisotopic Mass 548.226
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 548.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -3.891027000000001
Inchi InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
Smiles CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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