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Protoveratrine B

AlkaPlorer ID: AK016090

Synonym: '', 'Protoveratrine B'

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

Structure

SMILES: CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)O)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]21O

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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

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InChIKey: BFLXOMFFVWQPAZ-CEEVVQPDSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Veratrum viride Veratrum Melanthiaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 809.9470000000002

TPSA？: 239.04999999999995

MolLogP？: 0.5780000000000052

Number of H-Donors: 6

Number of H-Acceptors: 16

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Electrophorus electricus Acetylcholinesterase Inhibition -5.22 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition -0.35 % 10.1016/j.bmc.2012.09.040
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 114.4 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 125.47 % 10.1124/mol.112.084152

Metabolism Information