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Bryostatin 1

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Synopsis

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Chemistry

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Also known as: 83314-01-6, Bryostatin-1, Nsc 339555, Chembl449158, Chebi:88353, 37o2x55y9e

Molecular Formula

C₄₇H₆₈O₁₇

Molecular Weight

905.0 g/mol

InChI Key

MJQUEDHRCUIRLF-TVIXENOKSA-N

FDA UNII

37O2X55Y9E

bryostatin 1 is a natural product found in Bugula neritina with data available.

1 2D Structure

Bryostatin-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate

2.1.2 InChI

InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1

2.1.3 InChI Key

MJQUEDHRCUIRLF-TVIXENOKSA-N

2.1.4 Canonical SMILES

CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O

2.1.5 Isomeric SMILES

CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O

2.2 Other Identifiers

2.2.1 UNII

37O2X55Y9E

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 83314-01-6

2. Bryostatin-1

3. Nsc 339555

4. Chembl449158

5. Chebi:88353

6. 37o2x55y9e

7. Bryostatin

8. Nsc-339555

9. 2,4-octadienoic Acid, (1s,3s,5z,7r,8e,11s,12s,13e,15s,17r,21r,23r,25s)-25-(acetyloxy)-1,11,21-trihydroxy-17-((1r)-1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-12-yl Ester, (2e,4e)-

10. Unii-37o2x55y9e

11. Ncgc00181150-01

12. Brn 4349157

13. Bryostatin 1 [mi]

14. Dsstox_cid_26876

15. Dsstox_rid_81981

16. Dsstox_gsid_46876

17. Schembl182960

18. Bryostatin 1 [who-dd]

19. Dtxsid8046876

20. Bryostatin 1, >=99%, Solid

21. Tox21_112754

22. Bdbm50258529

23. Bmy-45618

24. Zinc169357315

25. Bryostatin 1 - Cas 83314-01-6

26. (1s-(1r*,3r*,5z,7s*,8e,11r*,12r*(2e,4e),13e,15r*,17s*(s*),21s*,23s*,25r*))-25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-12-yl 2,4-octadienoate

27. 2,4-octadienoic Acid, 25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-12-yl Ester, (1s-(1r*,3r*,5z,7s*,8e,11r*,12r*(2e,4e),13e,15r*,17s*(s*),21s*,23s*,25r*))-

28. Cas-83314-01-6

29. Hy-105231

30. Cs-0025440

31. Q27095907

32. (1s,3s,5z,7r,8e,11s,12s,13e,15s,17r,21r,23r,25s)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1(3,7).1(11,15)]nonacos-8-en-12-yl (2e,4e)-octa-2,4-dienoate

33. (1s,3s,5z,7r,8e,11s,12s,13e,15s,17r,21r,23r,25s)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl-(2e, 4e)-2,4-octadienoic Acid Ester

34. [(1s,3s,5z,7r,8e,11s,12s,13e,15s,17r,21r,23r,25s)-25-acetyloxy-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2e,4e)-octa-2,4-dienoate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₇H₆₈O₁₇
Molecular Weight	905.0 g/mol
XLogP3	4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	13
Exact Mass	904.44565070 g/mol
Monoisotopic Mass	904.44565070 g/mol
Topological Polar Surface Area	240 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	1830
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	5
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Adjuvants, Immunologic

Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity. (See all compounds classified as Adjuvants, Immunologic.)

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Drugs in Development