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84692-91-1 molecular structure
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(1S,3R,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

ChemBase ID: 179765
Molecular Formular: C15H18O3
Molecular Mass: 246.30162
Monoisotopic Mass: 246.12559444
SMILES and InChIs

SMILES:
[C@@]123O[C@@]1(CC[C@@H]1[C@@H]([C@H]2C(=CC3)C)OC(=O)C1=C)C
Canonical SMILES:
CC1=CC[C@@]23[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@]3(O2)C
InChI:
InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14+,15-/m0/s1
InChIKey:
UVJYAKBJSGRTHA-OEMOEHNSSA-N

Cite this record

CBID:179765 http://www.chembase.cn/molecule-179765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
IUPAC Traditional name
(1S,3R,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
Synonyms
Arglabin
CAS Number
84692-91-1
PubChem SID
164235675
PubChem CID
10131102

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 10131102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1716745  LogD (pH = 7.4) 2.1716745 
Log P 2.1716745  Molar Refractivity 66.7907 cm3
Polarizability 26.421297 Å3 Polar Surface Area 38.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Farnesyl transferase inhibitor expand Show data source
Biological Source
Constit. of Artemisia glabella, Artemisia myriantha and Artemisia mexicana expand Show data source
Application(s)
Antineoplastic agent expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Adekenov, S.M. et al., Khim. Prir. Soedin., 1982, 18, 655; Chem. Nat. Compd. (Engl. Transl.), 1982, 18, 623, (isol, ir, uv, ms, arglabin)
  • • Zdero, C. et al., Phytochemistry, 1990, 29, 189, (isol, pmr, arglabin)
  • • Appendino, G. et al., Fitoterapia, 1991, 62, 275, (struct)
  • • Adekenov, S.M. et al., Fitoterapia, 1995, 66, 142, (isol, pmr, cryst struct)
  • • Pat. Coop. Treaty (WIPO), 1998, 98 048 789; CA, 130, 480j, (arglabin, activity)
  • • Fazylova, A.S. et al., Khim. Prir. Soedin., 1999, 35, 305, (Arglabin)
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PATENTS

PATENTS

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INTERNET

INTERNET

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