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13018-10-5 | 2-Butenoic acid, 2-methyl-, (5S,6R,8S,8aR)-5-[1-(acetyloxy)-1-methylethyl]-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl ester, (2Z)-
CAS No: 13018-10-5 Catalog No: AG000U3I MDL No:
Product Description
Catalog Number:
AG000U3I
Chemical Name:
2-Butenoic acid, 2-methyl-, (5S,6R,8S,8aR)-5-[1-(acetyloxy)-1-methylethyl]-1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-2-oxo-6-azulenyl ester, (2Z)-
CAS Number:
13018-10-5
Molecular Formula:
C22H32O5
Molecular Weight:
376.4865
IUPAC Name:
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
InChI:
InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1
InChI Key:
IQWVFAXBJQKUDH-TXCQZRSTSA-N
SMILES:
C/C=C(\C(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=C(C(=O)C2)C)C[C@@H]1C(OC(=O)C)(C)C)/C
UNII:
R81X95X49L
Properties
Complexity:
698
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
376.225g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
376.493g/mol
Monoisotopic Mass:
376.225g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Torilin from Torilis japonica inhibits melanin production in alpha-melanocyte stimulating hormone-activated B16 melanoma cells. | Planta medica 20091101 |
| Inhibition of inducible NO synthase, cyclooxygenase-2 and interleukin-1beta by torilin is mediated by mitogen-activated protein kinases in microglial BV2 cells. | British journal of pharmacology 20090301 |
| Antimicrobial activity of torilin isolated from Torilis japonica fruit against Bacillus subtilis. | Journal of food science 20080301 |
| Torilin from Torilis japonica (Houtt.) DC. blocks hKv1.5 channel current. | Archives of pharmacal research 20061001 |
| Guaiane sesquiterpenoids from Torilis japonica and their cytotoxic effects on human cancer cell lines. | Archives of pharmacal research 20060201 |
| Torilin from Torilis japonica, as a new inhibitor of testosterone 5 alpha-reductase. | Planta medica 20030501 |
| Anti-invasive activity of torilin, a sesquiterpene compound isolated from Torilis japonica. | Oncology reports 20010101 |
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