Thiocillin III
AlkaPlorer ID: AK132130
Synonym: None
IUPAC Name: 2-[2-[(12S,19S,26E,29R)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-methoxyethyl]-19-propan-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-[(2R)-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)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/C49H51N13O9S6/c1-9-25(38(65)50-13-21(5)63)52-39(66)29-16-74-47(57-29)33-19-75-46(59-33)27-12-11-24-37(51-27)28-14-76-49(54-28)36(23(7)71-8)62-42(69)32-18-77-48(58-32)34(20(3)4)60-40(67)31-17-73-45(56-31)26(10-2)53-43(70)35(22(6)64)61-41(68)30-15-72-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b25-9+,26-10+/t21-,22-,23+,34+,35-,36+/m1/s1
InChIKey: XNGPWJFNCGGKBM-YJLHQFMLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bacillus badius | Bacillus | Bacillaceae | Bacillales | Bacilli | Bacillota | None | Bacteria |
Properties Information
Molecule Weight: 1158.4309999999998
TPSA？: 335.46
MolLogP？: 10.201900000000004
Number of H-Donors: 8
Number of H-Acceptors: 22
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|