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Also known as: 5dvs457heg, Trx-e-002-1, (+)-cis-4-(para-hydroxyphenyl)-7,4-dihydroxy-3,5-dimethoxy-8-methylisoflavan, 1803036-93-2, Unii-5dvs457heg, Schembl19410294

Molecular Formula

C₂₄H₂₄O₆

Molecular Weight

408.4 g/mol

InChI Key

JFVVPUGGRUGRBJ-AVRDEDQJSA-N

FDA UNII

5DVS457HEG

Cantrixil is a cyclodextrin-encapsulated, third generation super-benzopyran (SBP) compound with potential antineoplastic activity. Upon intraperitoneal (IP) administration, cantrixil enhances the activation and expression of c-Jun, downregulates phosphorylated extracellular signal-regulated kinase (p-ERK) and induces activation of caspase-3, -7 and -9, thereby inducing tumor cell apoptosis. c-Jun, an activator protein-1 (AP-1) transcription factor component, is involved in a wide range of cellular processes including cell cycle progression, differentiation, cell transformation and apoptosis.

1 2D Structure

Cantrixil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol

2.1.2 InChI

InChI=1S/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3/t18-,22-/m0/s1

2.1.3 InChI Key

JFVVPUGGRUGRBJ-AVRDEDQJSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC2=C1OCC(C2C3=CC=C(C=C3)O)C4=CC(=C(C(=C4)OC)O)OC)O

2.1.5 Isomeric SMILES

CC1=C(C=CC2=C1OC[C@H]([C@H]2C3=CC=C(C=C3)O)C4=CC(=C(C(=C4)OC)O)OC)O

2.2 Other Identifiers

2.2.1 UNII

5DVS457HEG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(para-hydroxyphenyl)-7,4'-dihydroxy-3',5'-dimethoxy-8-methylisoflavan

2. Trx-e-002-1

2.3.2 Depositor-Supplied Synonyms

1. 5dvs457heg

2. Trx-e-002-1

3. (+)-cis-4-(para-hydroxyphenyl)-7,4-dihydroxy-3,5-dimethoxy-8-methylisoflavan

4. 1803036-93-2

5. Unii-5dvs457heg

6. Schembl19410294

7. Hy-114250

8. Cs-0080663

9. Cis-4-(p-hydroxyphenyl)-7,4'-dihydroxy-3',5'-dimethoxy-8-methylisoflavan

2.4 Create Date

2017-09-13

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₄O₆
Molecular Weight	408.4 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	408.15728848 g/mol
Monoisotopic Mass	408.15728848 g/mol
Topological Polar Surface Area	88.4 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	536
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1