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Protoveratrine A

PubChem CID: 8931

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Compound Synonyms protoveratrine A, Protoveratrin, Protalba, Protoveratrine, Protofecaterine A, Puroverine, 143-57-7, NSC 7526, EINECS 205-602-9, XP343X1HJU, NSC 23865, NSC-23865, BRN 0077415, NSC-7526, NSC23865, PROTOVERATRINE A [MI], CHEBI:8594, PROTOVERATRINE A [WHO-DD], 4-21-00-06845 (Beilstein Handbook Reference), Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)-, Cevane-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha-16-beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)-4,9-Epoxycevane-3,4,6,7,14,15,16,20-octol 6,7-diacetate 3-(2-hydroxy-2-methylbutyrate) 15-(2-methylbutyrate), Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate), (3.BETA.(S),4.ALPHA.,6.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-4,9-EPOXYCEVANE-3,4,6,7,14,15,16,20-OCTOL 6,7-DIACETATE 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE), [(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] (2S)-2-hydroxy-2-methylbutanoate, CEVANE-3,4,6,7,14,15,16,20-OCTOL, 4,9-EPOXY-, 6,7-DIACETATE 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,6.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-, Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3.beta.(S),4.alpha.,6.alpha.,7.alpha.,15.alpha.(R),16.beta.)-, Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) (8CI), PROTOVERINE 3-((+)-(2S)-2-HYDROXY-2-METHYLBUTYRATE) 6,7-DIACETATE 15-((-)-(2R)-2-METHYLBUTYRATE), UNII-XP343X1HJU, DTXSID301009391, bmse000853, CHEMBL2105769, DTXCID801436222, Cevane-3,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), [3.beta.(S),4.alpha.,6.alpha.,7.alpha.,15.alpha.(R),16.beta.]-, Cevane-3.beta.,6.alpha.,7.alpha.,14,15.alpha.,16.beta.,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate), Cevane-3.beta.,6.alpha.,7.alpha.,14,15.alpha.,16.beta.,20-octol, 4,9-epoxy-, 6,7-diacetate, 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate), WLN: T5 L6 J6 I6 G566 3CFG AO LNTJ BQ COVYQ2&1 F1 N1 RQ R1 TQ UOVY2&1 VQ A&OV1 B&OV1, MFCD00135586, FP76725, DA-57168, HY-105697, NS00008506, Q27108102, (3BETA(S),4ALPHA,6ALPHA,7ALPHA,15ALPHA(R),16BETA)-4,9-EPOXYCEVANE-3,4,6,7,14,15,16,20-OCTOL 6,7-DIACETATE 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE), (3S,4S,4AR,5R,6S,6aS,6bR,8R,8aR,9S,9aS,12S,15aS,15bS,16aR,16bS)-5,6-bis(acetyloxy)-4,6b,8,9-tetrahydroxy-9,12,16b-trimethyl-7-{[(2S)-2-methylbutanoyl]oxy}docosahydro-2H-4,16a-epoxybenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-3-yl (2S)-2-hydroxy-2-m..., [diacetoxy-tetrahydroxy-trimethyl-[(2R)-2-methylbutanoyl]oxy-[?]yl] (2S)-2-hydroxy-2-methyl-butanoate, CEVANE-3,4,6,7,14,15,16,20-OCTOL, 4,9-EPOXY-, 6,7-DIACETATE 3-((2S)-2-HYDROXY-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-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)- (9CI), Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)-(9CI), Cevane-3,4,6,7,14,15,16,20-octol,4,9-epoxy-,6,7-diacetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate],(3b,4a,6a,7a,15a,16b)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 219.0
Hydrogen Bond Donor Count 5.0
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@]CC))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C
Heavy Atom Count 56.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 1630.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 19.0
Uniprot Id Q9Y6L6, Q9NPD5
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] (2S)-2-hydroxy-2-methylbutanoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.1
Gsk 4 400 Rule False
Molecular Formula C41H63NO14
Scaffold Graph Node Bond Level C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1
Prediction Swissadme 0.0
Inchi Key HYTGGNIMZXFORS-MGYKWWNKSA-N
Silicos It Class Soluble
Fcsp3 0.902439024390244
Logs -3.441
Rotatable Bond Count 12.0
Logd 1.484
Synonyms protoveratrine a
Esol Class Moderately soluble
Functional Groups CC(=O)OC, CN(C)C, CO, COC(C)=O, C[C@@](C)(O)OC
Compound Name Protoveratrine A
Prediction Hob Swissadme 0.0
Exact Mass 793.425
Formal Charge 0.0
Monoisotopic Mass 793.425
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 793.9
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.318677599999999
Inchi InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,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)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
Nring 7.0
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 Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Veratrum Viride (Plant) Rel Props:Reference:ISBN:9788172362140
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