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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: (-)-combretastatin, (r)-(-)-combretastatin, 82855-09-2, Combretastatin, (-)-, 7o62j06f18, Nsc-348103

Molecular Formula

C₁₈H₂₂O₆

Molecular Weight

334.4 g/mol

InChI Key

LGZKGOGODCLQHG-CYBMUJFWSA-N

FDA UNII

7O62J06F18

Combretastatin is a stilbenoid phenol, originally isolated from the bark of the African bush willow tree Combretum caffrum, with vascular disrupting and antineoplastic activities. Combretastatin targets and binds to the colchicine-binding site of tubulin, thereby impairs the polymerization of tubulin dimers and prevents the formation of microtubules in the endothelial cells of tumor. As a result, this may eventually lead to a destruction of the tumor vasculature, disruption of tumor blood flow and tumor cell necrosis.

1 2D Structure

Combretastatin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

2.1.2 InChI

InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1

2.1.3 InChI Key

LGZKGOGODCLQHG-CYBMUJFWSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)CC(C2=CC(=C(C(=C2)OC)OC)OC)O)O

2.1.5 Isomeric SMILES

COC1=C(C=C(C=C1)C[C@H](C2=CC(=C(C(=C2)OC)OC)OC)O)O

2.2 Other Identifiers

2.2.1 UNII

7O62J06F18

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)benzeneethanol

2. Nsc 348103

3. Nsc-348103

2.3.2 Depositor-Supplied Synonyms

1. (-)-combretastatin

2. (r)-(-)-combretastatin

3. 82855-09-2

4. Combretastatin, (-)-

5. 7o62j06f18

6. Nsc-348103

7. 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)benzeneethanol

8. Unii-7o62j06f18

9. Nsc 348103

10. Combretastatin [mi]

11. Schembl19955

12. Chembl246600

13. Dtxsid80897571

14. Zinc1607492

15. Db12596

16. Q5150954

17. 5-[(2r)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

18. Benzeneethanol, 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)-, (r)-

19. Benzeneethanol, 3-hydroxy-4-methoxy-.alpha.-(3,4,5-trimethoxyphenyl)-, (r)-

20. Benzeneethanol, 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)-, (alphar)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂O₆
Molecular Weight	334.4 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	334.14163842 g/mol
Monoisotopic Mass	334.14163842 g/mol
Topological Polar Surface Area	77.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	351
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents, Phytogenic

Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity. (See all compounds classified as Antineoplastic Agents, Phytogenic.)

Tubulin Modulators

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

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