Thiocillin I; 2-Ketone
AlkaPlorer ID: AK315989
Synonym: Antibiotic YM 266183, YM 266183
IUPAC Name: 2-[2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-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-(2-oxopropylimino)but-2-en-2-yl]-1,3-thiazole-4-carboximidic acid
Structure
SMILES: C/C=C1\N=C(O)C(C(C)O)N=C(O)C2=CSC(=N2)C2=CC=C(C3=NC(C4=NC(C(O)=N/C(=C/C)C(O)=NCC(C)=O)=CS4)=CS3)N=C2C2=CSC(=N2)C(C(C)O)N=C(O)C2=CSC(=N2)C(C(C)(C)O)N=C(O)C2=CSC1=N2
InChI: InChI=1S/C48H47N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-18,20-21,32-33,35,63-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9-
InChIKey: QFPBQHRZGAWLEX-AUVWRIHKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bacillus cereus | Bacillus | Bacillaceae | Bacillales | Bacilli | Bacillota | None | Bacteria |
| None | Cereus | Sagartiidae | Actiniaria | Anthozoa | Cnidaria | Metazoa | Eukaryota |
| None | Cereus | Sagartiidae | Actiniaria | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1158.387
TPSA？: 363.53
MolLogP？: 8.870900000000004
Number of H-Donors: 9
Number of H-Acceptors: 23
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|