(2S)-2-(8-{[(1S,2S,5S,7R,10R,11S,13S,14S,15R)-13-(acetyloxy)-11-hydroxy-2,15-dimethyl-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: AK260053
Synonym: None
IUPAC Name: (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-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: CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCCCCCC(O)=N[C@@H](CC5=CN(C)C=N5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=COC(=O)C=C1
InChI: InChI=1S/C41H57N3O10/c1-25(45)53-33-21-41(51)31-13-12-27-19-29(15-17-39(27,2)30(31)16-18-40(41,3)37(33)26-11-14-35(47)52-23-26)54-36(48)10-8-6-5-7-9-34(46)43-32(38(49)50)20-28-22-44(4)24-42-28/h11,14,22-24,27,29-33,37,51H,5-10,12-13,15-21H2,1-4H3,(H,43,46)(H,49,50)/t27-,29+,30+,31-,32+,33+,37+,39+,40-,41+/m1/s1
InChIKey: FWWLNRITDBPSAX-POSHBYOGSA-N
Reference
Isolation and characterization of new bufotoxins from the skin of Bufo melanostictus Schneider.
PubChem CID: 162851290
LOTUS: LTS0246624
SuperNatural Ⅲ: SN0097692-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Duttaphrynus melanostictus | Duttaphrynus | Bufonidae | Anura | Amphibia | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 751.918
TPSA？: 190.75
MolLogP？: 6.0609000000000055
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|