Thiocillin II
AlkaPlorer ID: AK035300
Synonym: None
IUPAC Name: 2-[2-[(12S,19R,26E,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-hydroxy-1-[(2S)-2-hydroxypropyl]iminobut-2-en-2-yl]-1,3-thiazole-4-carboximidic acid
Structure
SMILES: C/C=C(/N=C(O)C1=CSC(C2=CSC(C3=CC=C4C5=NC(=CS5)C(O)=N[C@@H]([C@@H](C)O)C(O)=N/C(=C/C)C5=NC(=CS5)C(O)=N[C@H](C(C)(C)O)C5=NC(=CS5)C(O)=N[C@@H]([C@H](C)OC)C5=NC(=CS5)C4=N3)=N2)=N1)C(O)=NC[C@H](C)O
InChI: InChI=1S/C49H51N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-22,33-34,36,63-64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10+/t20-,21+,22-,33-,34-,36-/m0/s1
InChIKey: UJNDUGQLLYFVMS-VQTFYOPQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cereus | Sagartiidae | Actiniaria | Anthozoa | Cnidaria | Metazoa | Eukaryota |
| None | Cereus | Sagartiidae | Actiniaria | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1174.43
TPSA？: 355.69
MolLogP？: 9.316800000000008
Number of H-Donors: 9
Number of H-Acceptors: 23
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|