Molecule

Epothilone A1

AlkaPlorer ID: AK038653

Synonym: '(-)-Epothilone A1', '(-)-Epothilone A2', 'Epothilone A1', 'Epothilone A2'

IUPAC Name: (1S,3S,7S,8R,10R,11R,12S,16R)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Structure

SMILES: C/C(=C\C1=CSC(C)=N1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1

InChI: InChI=1S/C25H37NO6S/c1-13-7-6-8-20-22(31-20)11-21(14(2)9-18-12-33-17(5)26-18)32-23(28)10-19(27)15(3)25(30)16(4)24(13)29/h9,12-13,15-16,19-22,24,27,29H,6-8,10-11H2,1-5H3/b14-9+/t13-,15+,16+,19-,20+,21-,22-,24+/m0/s1

InChIKey: XBRMHTMQENGRNB-LJRSNANMSA-N

Reference

New Natural Epothilones from Sorangium cellulosum, Strains So ce90/B2 and So ce90/D13: Isolation, Structure Elucidation, and SAR Studies

PubChem CID: 163017545

LOTUS: LTS0057894

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Sorangium cellulosum	Sorangium	Polyangiaceae	Polyangiales	None	Myxococcota	None	Bacteria

Properties Information

Molecule Weight: 479.6390000000002

TPSA？: 109.25

MolLogP？: 3.697320000000002

Number of H-Donors: 2

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi