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Bruceine A

PubChem CID: 160006

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Compound Synonyms Bruceine A, 25514-31-2, BRUCEIN A, Isobruceine A, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, NSC 310616, Bruceantin A, Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate, CHEMBL250451, SCHEMBL5928607, CHEBI:189511, DTXSID901318520, HY-N0841, MFCD28167765, NSC310616, AKOS030526754, FB74247, NSC-310616, DA-61912, MS-29680, 3a,4,5,6abeta,7,7aalpha,10,11,11a,11balpha-decahydro-1beta,2alpha,4beta,9-tetrahydroxy-8,11abeta-dimethyl-5,10-dioxo-2H-3,11cbeta-(epoxymethano)phenanthro[10,1-bc]pyran-3alpha(1H)-carboxylic acid, , methyl ester, 4-isovalerate (8CI), Bruceine A, Dihydrobrusatol, NSC 310616, Picras-3-en-21-oic acid,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.)-
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)CCC)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 37.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 1100.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-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
Xlogp 0.7
Gsk 4 400 Rule False
Molecular Formula C26H34O11
Scaffold Graph Node Bond Level O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5
Prediction Swissadme 0.0
Inchi Key LPZSTPCYWWRQFU-VILODJCFSA-N
Silicos It Class Soluble
Fcsp3 0.7692307692307693
Logs -4.383
Rotatable Bond Count 6.0
Logd 0.906
Synonyms brucein a, bruceine a
Esol Class Soluble
Functional Groups CC(=O)C(O)=C(C)C, CC(=O)OC, CO, COC, COC(C)=O
Compound Name Bruceine A
Prediction Hob Swissadme 0.0
Exact Mass 522.21
Formal Charge 0.0
Monoisotopic Mass 522.21
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 522.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.1373914000000025
Inchi InChI=1S/C26H34O11/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/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/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)CC(C)C)(OC5)C(=O)OC)O)O)C)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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