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4702-33-4 molecular structure
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(10S)-3,4,5,13-tetramethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(11),2(7),3,5,12,15-hexaen-14-one

ChemBase ID: 171787
Molecular Formular: C21H25NO5
Molecular Mass: 371.4269
Monoisotopic Mass: 371.17327291
SMILES and InChIs

SMILES:
c1c(c(c(c2c1CC[C@@H](c1c2ccc(=O)c(c1)OC)NC)OC)OC)OC
Canonical SMILES:
CN[C@H]1CCc2c(c3c1cc(OC)c(=O)cc3)c(OC)c(c(c2)OC)OC
InChI:
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23)17(24-2)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
InChIKey:
OFXMYVZMWOQKLM-HNNXBMFYSA-N

Cite this record

CBID:171787 http://www.chembase.cn/molecule-171787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10S)-3,4,5,13-tetramethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(11),2(7),3,5,12,15-hexaen-14-one
IUPAC Traditional name
(10S)-3,4,5,13-tetramethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(11),2(7),3,5,12,15-hexaen-14-one
Synonyms
(S)-6,7-Dihydro-1,2,3,9-tetramethoxy-7-(methylamino)-benzo[a]heptalen-10(5H)-one
Isocolchicine
Isodemecolcine
CAS Number
4702-33-4
PubChem SID
164227697
PubChem CID
21576872

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I814125 external link Add to cart
PubChem 21576872 external link
Data Source Data ID Price
TRC
I814125 external link Add to cart Please log in.
Data Source Data ID
PubChem 21576872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1369947  LogD (pH = 7.4) -0.35155782 
Log P 2.0757225  Molar Refractivity 106.7064 cm3
Polarizability 40.089058 Å3 Polar Surface Area 66.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichlormethane expand Show data source
DMSO expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I814125 external link
An antimitotic agent that disrupts microtubles by binding to tubulin and preventing its polymerization. Stimulates the intrinsic GTPase activity of tubulin. Induces apoptosis in several normal and tumor cell lines and activates the JNK/SAPK signaling pa

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lunduena, R.F., et al.: Curr. Opin. Cell Biol., 4, 53 (1992)
  • • Ceccatelli, S., et al.: Neuroreport, 8, 3779 (1992)
  • • Want, T.H., et al.: J. Biol. Chem., 273, 4928 (1992)
  • • Andreu, J.M., et al.: Biochemistry, 37, 8356 (1992)
  • • Jordan, A., et al.: Med. Res. Rev
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PATENTS

PATENTS

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INTERNET

INTERNET

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