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Protoveratrine B

PubChem CID: 222158

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Compound Synonyms protoveratrine B, Veratetrine, Veratetrin, Neoprotoveratrine, 124-97-0, Neoprotoveratrin, UNII-AK816144R9, NSC 7527, EINECS 204-719-2, BRN 0077630, PROTOVERATRINE B [MI], [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R,3R)-2,3-dihydroxy-2-methylbutanoate, PROTOVERATRINE B [WHO-DD], 4-21-00-06847 (Beilstein Handbook Reference), NSC-7527, AK816144R9, Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2,3-dihydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(2R,3R),4alpha,6alpha,7alpha,15alpha(R),16beta)-, CEVANE-3,4,6,7,14,15,16,20-OCTOL, 4,9-EPOXY-, 6,7-DIACETATE 3-((2R,3R)-2,3-DIHYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,6.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-, Cevane-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha-16-beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(threo-(+)-2,3-dihydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate), Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(threo-(+)-2,3-dihydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate), NSC7527, ((1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-((2R)-2-methylbutanoyl)oxy-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) (2R,3R)-2,3-dihydroxy-2-methylbutanoate, (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-Bis(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(((2R)-2-methylbutanoyl)oxy)-24-oxa-4-azaheptacyclo(12.12.0.0,.0,.0,.0,.0,)hexacosan-22-yl (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid, (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-Bis(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid, CHEMBL2165398, BFLXOMFFVWQPAZ-CEEVVQPDSA-N, DTXSID401043045, (3beta(2R,3R),4alpha,6alpha,7alpha,15alpha(R),16beta)-4,9-Epoxycevane-3,4,6,7,14,15,16,20-octol 6,7-diacetate 3-(2,3-dihydroxy-2-methylbutyrate) 15-(2-methylbutyrate), 204-719-2, CEVANE-3,4,6,7,14,15,16,20-OCTOL, 4,9-EPOXY-, 6,7-DIACETATE 3-((2R,3R)-2,3-DIHYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3BETA,4ALPHA,6ALPHA,7ALPHA,15ALPHA,16BETA)-, Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2,3-dihydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(2R,3R),4alpha,6alpha,7alpha,15alpha(R),16beta)-(9CI), Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(threo-(+)-2,3-dihydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) (8CI)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 239.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1
Np Classifier Class Steroidal alkaloids
Deep Smiles CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]OC=O)C)))[C@H]OC=O)C)))[C@H][C@][C@]6C9)O[C@]5O)[C@H]CC7))OC=O)[C@@][C@H]O)C))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C
Heavy Atom Count 57.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R,3R)-2,3-dihydroxy-2-methylbutanoate
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.0
Gsk 4 400 Rule False
Molecular Formula C41H63NO15
Scaffold Graph Node Bond Level C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1
Inchi Key BFLXOMFFVWQPAZ-CEEVVQPDSA-N
Rotatable Bond Count 12.0
Synonyms protoveratrine b (neoprotoveratrine)
Functional Groups CC(=O)OC, CN(C)C, CO, COC(C)=O, C[C@@](C)(O)OC
Compound Name Protoveratrine B
Exact Mass 809.42
Formal Charge 0.0
Monoisotopic Mass 809.42
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 809.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37+,38+,39+,40-,41+/m0/s1
Smiles CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Veratrum Viride (Plant) Rel Props:Reference:ISBN:9788172362140
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