Summary

IMPPAT Phytochemical identifier: IMPHY009798

Phytochemical name: protoveratrine B

Synonymous chemical names:
protoveratrine b (neoprotoveratrine)

External chemical identifiers:
CID:222158, ChEMBL:CHEMBL2165398, ZINC:ZINC000254091663, FDASRS:AK816144R9

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Chemical structure information

SMILES:
CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@@]([C@H](O)C)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C

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

InChIKey:
BFLXOMFFVWQPAZ-CEEVVQPDSA-N

DeepSMILES:
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

Functional groups:
CC(=O)OC, CN(C)C, CO, COC(C)=O, C[C@@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1

Scaffold Graph/Node level:
C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.51

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Chemical structure download