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Rhizoxin

Rhizoxin

Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

1 API Suppliers, 1 USDMF

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Also known as: Antibiotic wf-1360, Wf-1360, 90996-54-6, Chebi:72590, C1v1y784e4, Nsc-332598

Molecular Formula

C₃₅H₄₇NO₉

Molecular Weight

625.7 g/mol

InChI Key

OWPCHSCAPHNHAV-QIPOKPRISA-N

FDA UNII

C1V1Y784E4

Rhizoxin is a macrocyclic lactone. Rhizoxin binds to tubulin and inhibits microtubule assembly, thereby inducing cytotoxicity. This agent also may inhibit endothelial cell-induced angiogenic activity, which may result in decreased tumor cell proliferation. (NCI04)

1 2D Structure

Rhizoxin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione

2.1.2 InChI

InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1

2.1.3 InChI Key

OWPCHSCAPHNHAV-QIPOKPRISA-N

2.1.4 Canonical SMILES

CC1C=CC2C(O2)(C(CC(OC(=O)C3C(O3)CC4CC1OC(=O)C4)C(C)C(C(=CC=CC(=CC5=COC(=N5)C)C)C)OC)O)C

2.1.5 Isomeric SMILES

C[C@@H]1/C=C/[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)[C@H]3[C@@H](O3)C[C@@H]4C[C@H]1OC(=O)C4)[C@H](C)[C@H](/C(=C/C=C/C(=C/C5=COC(=N5)C)/C)/C)OC)O)C

2.2 Other Identifiers

2.2.1 UNII

C1V1Y784E4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Wf 1360b

2. Wf 1360c

3. Wf 1360e

4. Wf 1360f

5. Wf-1360

6. Wf1360

2.3.2 Depositor-Supplied Synonyms

1. Antibiotic Wf-1360

2. Wf-1360

3. 90996-54-6

4. Chebi:72590

5. C1v1y784e4

6. Nsc-332598

7. Fr-900216

8. (1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0(3,5).0(11,13)]henicos-14-ene-6,19-dione

9. (1s,3s,5r,8s,10s,11r,13r,16r,17r,e)-10-hydroxy-8-((2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyloxazol-4-yl)nona-4,6,8-trien-2-yl)-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione

10. Nsc 332598

11. Brn 5692896

12. Unii-c1v1y784e4

13. Nsc332598

14. Rhizoxin [mi]

15. Schembl15955

16. Chembl379989

17. Dtxsid20897515

18. Crc-87/01

19. E-87/010

20. Q10861060

21. (1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione

22. (1s-(1r*,3r*,5s*,8r*(1r*,2s*,3e,5e,7e),10r*,11s*,13s*,14e,16s*,17s*))-10-hydroxy-8-(2-methoxy-1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7-octatrienyl)-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo(15.3.1.03,5.011,13)heneicos-14-ene-6,19-dione

23. 4,7,12,18-tetraoxatetracyclo(15.3.1.03,5.011,13)heneicos-14-ene-6,19-dione, 10-hydroxy-8-(2-methoxy-1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7-octatrienyl)-11,16-dimethyl-, (1s-(1r*,3r*,5s*,8r*(1r*,2s*,3e,5e,7e),10r*,11s*,13s*,14e,16s*,17s*))-

24. 4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]heneicos-14-ene-6,19-dione, 10-hydroxy-8-[(1s,2r,3e,5e,7e)-2-methoxy-1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7-octatrienyl]-11,16-dimethyl-, (1s,3s,5r,8s,10s,11r,13r,16s,17r)-

25. Hydroxy-[(1s,2r,3e,5e,7e)-2-methoxy-1,3,7-trimethyl-8-(2-methyloxazol-4-yl)octa-3,5,7-trienyl]-dimethyl-[?]dione

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₄₇NO₉
Molecular Weight	625.7 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	625.32508208 g/mol
Monoisotopic Mass	625.32508208 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antibiotics, Antineoplastic

Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms. (See all compounds classified as Antibiotics, Antineoplastic.)

Antifungal Agents

Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues. (See all compounds classified as Antifungal Agents.)

Tubulin Modulators

Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES. (See all compounds classified as Tubulin Modulators.)