Cathedulin K 1
AlkaPlorer ID: AK078102
Synonym: 'Catheduline K 1'
IUPAC Name: [(1R,3R,13R,14R,17R,18R,19S,20S,21R,22R,23S,24S,25S)-18,19,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-yl] 2-acetyloxy-2-methylpropanoate
Structure
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(=O)[C@H](C)[C@@H](C)C4=NC=CC=C4C(=O)OC[C@]4(C)O[C@]1([C@@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@@H]2OC(=O)C(C)(C)OC(C)=O)[C@@]3(C)O
InChI: InChI=1S/C42H53NO20/c1-18-19(2)35(50)60-32-30(57-22(5)46)34(59-24(7)48)41(17-54-20(3)44)33(61-37(52)38(9,10)62-25(8)49)29(56-21(4)45)27-31(58-23(6)47)42(41,40(32,12)53)63-39(27,11)16-55-36(51)26-14-13-15-43-28(18)26/h13-15,18-19,27,29-34,53H,16-17H2,1-12H3/t18-,19-,27+,29-,30+,31+,32-,33+,34-,39+,40+,41+,42-/m1/s1
InChIKey: IMTNQTDZOGWHGC-YKNSUEPVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Catha edulis | Catha | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 891.8730000000002
TPSA？: 279.04999999999995
MolLogP？: 1.3553000000000068
Number of H-Donors: 1
Number of H-Acceptors: 21
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|