None

AlkaPlorer ID: AK319842

Synonym: None

IUPAC Name: None

Structure

SMILES: COC(O)=N[C@H]1[C@@H](C)O[C@@H](O[C@H]2CC=C(C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@@H]6C[C@H](O)[C@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@@H](C)O6)[C@@H](O)[C@H](C)O5)[C@H](C)C[C@H](C)[C@H]4[C@]3(C)C(O)=C3C(=O)O[C@]4(C[C@@H](C)C(CO)=C[C@H]4C=C2C)C3=O)C[C@]1(C)[N+](=O)[O-]

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InChI: InChI=1S/C61H90N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26H2,1-13H3,(H,62,71)/t29-,30+,31+,32-,33-,34+,35+,37+,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,49+,50-,51-,52-,53+,54-,59-,60+,61-/m0/s1

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InChIKey: OQCJHHCTOPGJEH-CDLXNPJNSA-N

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Reference

NPASS: NPC301795

Source

Species Genus Family Order Class Phylum Kingdom Domain
Betonica officinalis Betonica Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 1187.3839999999998

TPSA: 312.5499999999999

MolLogP: 5.777300000000009

Number of H-Donors: 6

Number of H-Acceptors: 21

RingCount: 9

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information