Cathedulin E6
AlkaPlorer ID: AK110441
Synonym: ''
IUPAC Name: [(1S,3R,13R,14R,17S,18S,19R,20R,21S,22S,23S,24R,25S)-18-acetyloxy-21-(2-acetyloxy-2-methylpropanoyl)oxy-19-benzoyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(3,4,5-trimethoxybenzoyl)oxy-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl pyridine-3-carboxylate
Structure
SMILES: COC1=CC(C(=O)O[C@H]2[C@@H]3[C@@H](O)[C@@]45O[C@@]3(C)COC(=O)C3=CC=CN=C3[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@@H](OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@@]4(COC(=O)C3=CC=CN=C3)[C@@H]2OC(=O)C(C)(C)OC(C)=O)[C@]5(C)O)=CC(OC)=C1OC
InChI: InChI=1S/C57H62N2O22/c1-28-29(2)47(63)77-44-42(75-30(3)60)46(78-49(65)32-17-13-12-14-18-32)56(27-74-48(64)33-19-15-21-58-25-33)45(79-52(68)53(5,6)80-31(4)61)41(76-50(66)34-23-36(70-9)40(72-11)37(24-34)71-10)38-43(62)57(56,55(44,8)69)81-54(38,7)26-73-51(67)35-20-16-22-59-39(28)35/h12-25,28-29,38,41-46,62,69H,26-27H2,1-11H3/t28-,29-,38-,41+,42-,43-,44+,45-,46+,54+,55+,56-,57+/m1/s1
InChIKey: MMEISTQQWMKZBJ-DYBCMOMCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Catha edulis | Catha | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1127.1149999999996
TPSA？: 313.56
MolLogP？: 4.087000000000004
Number of H-Donors: 2
Number of H-Acceptors: 24
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|