Molecule

Tubulysin I

AlkaPlorer ID: AK053150

Synonym: None

IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Structure

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H]1CCCCN1C)C(=O)N(COC(C)=O)[C@H](C[C@@H](OC(C)=O)C1=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/C40H59N5O10S/c1-9-24(4)35(43-37(50)32-12-10-11-17-44(32)8)39(51)45(22-54-26(6)46)33(23(2)3)20-34(55-27(7)47)38-42-31(21-56-38)36(49)41-29(18-25(5)40(52)53)19-28-13-15-30(48)16-14-28/h13-16,21,23-25,29,32-35,48H,9-12,17-20,22H2,1-8H3,(H,41,49)(H,43,50)(H,52,53)/t24-,25-,29+,32+,33+,34+,35-/m0/s1

InChIKey: ADNHOQYEDVQAGD-XYFJCUIBSA-N

Reference

Isolation, Crystal and Solution Structure Determination, and Biosynthesis of Tubulysins—Powerful Inhibitors of Tubulin Polymerization from Myxobacteria

PubChem CID: 11422937

LOTUS: LTS0013846

SuperNatural Ⅲ: SN0002714-01

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NPAtlas: NPA011260

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Gephyra	Pyralidae	Lepidoptera	Insecta	Arthropoda	Metazoa	Eukaryota

Properties Information

Molecule Weight: 802.0040000000001

TPSA？: 211.75

MolLogP？: 6.099000000000007

Number of H-Donors: 4

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi