(Q27104197)

Epothilone A (English)

(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione

19 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₆H₃₉NO₆S

1 reference

Epothilone A (English)

20 November 2016

canonical SMILES

CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C

1 reference

Epothilone A (English)

20 November 2016

isomeric SMILES

C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C

1 reference

New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: isolation, structure elucidation, and SAR studies

Epothilone A (English)

20 November 2016

5 references

Epothilons A and B: antifungal and cytotoxic compounds from Sorangium cellulosum (Myxobacteria). Production, physico-chemical and biological properties

Epothilone A and B—Novel 16-Membered Macrolides with Cytotoxic Activity: Isolation, Crystal Structure, and Conformation in Solution

Epothilons A and B: antifungal and cytotoxic compounds from Sorangium cellulosum (Myxobacteria). Production, physico-chemical and biological properties

Epothilons A and B: antifungal and cytotoxic compounds from Sorangium cellulosum (Myxobacteria). Production, physico-chemical and biological properties

Sorangium

1 reference

New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: isolation, structure elucidation, and SAR studies

subject has role

tubulin modulators

1 reference

Medical Subject Headings

15 March 2018

1 reference

Medical Subject Headings

MeSH descriptor ID

C093787

InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1

15 March 2018

Identifiers

InChI

1 reference

Epothilone A (English)

20 November 2016

2 references

Epothilone A (English)

20 November 2016

ChEBI release 2020-09-01

CAS Registry Number

152044-53-6

2 references

Global Substance Registration System

UNII

51E07YBX96

epothilone a (English)

20 November 2016

https://commonchemistry.cas.org/detail?cas_rn=152044-53-6

10 April 2021

1 reference

(−)-Epothilone A (English)

20 November 2016

2 references

Epothilone A (English)

20 November 2016

Reaxys registry number

7555910

1 reference

epothilone A (English)

19 October 2016

ChEBI ID

31549

mapping relation type

3 references

EPOTHILONE A (English)

20 November 2016

ChEBI release 2019-10-02

International Chemical Identifier

InChI

InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1

1 reference

EPOTHILONE A (English)

20 November 2016

2 references

inferred from InChIKey

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

1 reference

2 references

DSSTOX compound identifier

0 references

1 reference

Medical Subject Headings

14 March 2018

2 references

Global Substance Registration System

UNII

51E07YBX96

epothilone a (English)

20 November 2016

Natural Product Atlas ID

NPA009778

2 references

based on heuristic

inferred from InChIKey

0 references

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

epothilone A (English)

19 October 2016

1 reference

30 June 2018

0 references

1 reference

4I50 (English)

19 October 2016

1 reference

4O4I (English)

19 October 2016

1 reference

4O4L (English)

19 October 2016

1 reference

inferred by common MeSH mappings on source and on Wikidata

1TVK (English)

19 October 2016

1 reference

UMLS 2023