(2S)-2-(8-{[(1S,2R,5S,7R,10R,11S,14S,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-8-oxooctanamido)-3-(1-methylimidazol-4-yl)propanoic acid
AlkaPlorer ID: AK242465
Synonym: None
IUPAC Name: (2S)-2-[[8-[[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
Structure
SMILES: CN1C=NC(C[C@H](N=C(O)CCCCCCC(=O)O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=COC(=O)C=C5)CC[C@]43O)C2)C(=O)O)=C1
InChI: InChI=1S/C39H55N3O9/c1-37-16-14-30-31(39(37,49)18-15-29(37)25-9-12-34(45)50-22-25)11-10-26-19-28(13-17-38(26,30)23-43)51-35(46)8-6-4-3-5-7-33(44)41-32(36(47)48)20-27-21-42(2)24-40-27/h9,12,21-22,24,26,28-32,43,49H,3-8,10-11,13-20,23H2,1-2H3,(H,41,44)(H,47,48)/t26-,28+,29-,30+,31-,32+,37-,38-,39+/m1/s1
InChIKey: DRFIGWOPALMIBP-PEHYSWGKSA-N
Reference
Isolation and characterization of new bufotoxins from the skin of Bufo melanostictus Schneider.
PubChem CID: 162954641
LOTUS: LTS0229381
SuperNatural Ⅲ: SN0073284-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Duttaphrynus melanostictus | Duttaphrynus | Bufonidae | Anura | Amphibia | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 709.8810000000002
TPSA？: 184.68
MolLogP？: 5.491700000000006
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|