Celasmondine K
AlkaPlorer ID: AK016136
Synonym: None
IUPAC Name: 2β,6α,8α,9β,15-pentaacetoxy-1β-nicotinoyloxy-3α,13-[2′-(1-methyl-2-carboxypropyl)]nicotinic acid-dicarbolactonedihydro-β-agarofuran
Structure
SMILES: O=C(C1=CC=CN=C1C(C)C(C)C2=O)OC[C@@]3(C)[C@]4([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]5(COC(C)=O)[C@]([C@@](C)([H])[C@@H](O2)[C@H](OC(C)=O)[C@@H]5OC(C6=CN=CC=C6)=O)(O3)[C@@H]4OC(C)=O
InChI: InChI=1S/C42H48N2O17/c1-19-20(2)37(50)59-31-21(3)42-34(57-25(7)48)29(40(9,61-42)17-54-39(52)28-13-11-15-44-30(19)28)32(55-23(5)46)35(58-26(8)49)41(42,18-53-22(4)45)36(33(31)56-24(6)47)60-38(51)27-12-10-14-43-16-27/h10-16,19-21,29,31-36H,17-18H2,1-9H3/t19?,20?,21-,29-,31-,32+,33+,34-,35-,36+,40+,41-,42-/m1/s1
InChIKey: FVHINYMGGSXQGU-LMSMMHQFSA-N
Reference
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
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Properties Information
Molecule Weight: 852.8430000000003
TPSA？: 245.40999999999997
MolLogP？: 2.6075000000000035
Number of H-Donors: 0
Number of H-Acceptors: 19
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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