N-desmethylpretubulysin D
AlkaPlorer ID: AK063169
Synonym: None
IUPAC Name: (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
Structure
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H]1CCCCN1C)C(O)=N[C@H](CCC1=NC(C(O)=N[C@@H](CC2=CC=C(O)C=C2)C[C@H](C)C(=O)O)=CS1)C(C)C
InChI: InChI=1S/C35H53N5O6S/c1-7-22(4)31(39-33(43)29-10-8-9-17-40(29)6)34(44)38-27(21(2)3)15-16-30-37-28(20-47-30)32(42)36-25(18-23(5)35(45)46)19-24-11-13-26(41)14-12-24/h11-14,20-23,25,27,29,31,41H,7-10,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/t22-,23-,25+,27+,29+,31-/m0/s1
InChIKey: NBGUCOVFEAKNNN-RKNQVCGKSA-N
Reference
Discovery of 23 Natural Tubulysins from Angiococcus disciformis An d48 and Cystobacter SBCb004
PubChem CID: 139584394
LOTUS: LTS0182543
{NPAtlas: NPA004663
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cystobacter sp. SBCb004 | Cystobacter | Archangiaceae | Myxococcales | Myxococcia | Myxococcota | None | Bacteria |
Properties Information
Molecule Weight: 671.9050000000003
TPSA？: 171.42999999999998
MolLogP？: 6.644600000000007
Number of H-Donors: 5
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 11000.0 | nM | 10.1016/j.ejmech.2022.114148 |