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546-43-0 molecular structure
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(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

ChemBase ID: 179741
Molecular Formular: C15H20O2
Molecular Mass: 232.3181
Monoisotopic Mass: 232.14632988
SMILES and InChIs

SMILES:
C1(=O)C(=C)[C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C
Canonical SMILES:
C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C
InChI:
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
InChIKey:
PXOYOCNNSUAQNS-AGNJHWRGSA-N

Cite this record

CBID:179741 http://www.chembase.cn/molecule-179741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
IUPAC Traditional name
(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
Synonyms
Helenin
CAS Number
546-43-0
PubChem SID
164235651
PubChem CID
72724

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 72724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 3.3000417  Log P 3.3000417 
Molar Refractivity 67.2699 cm3 Polarizability 26.452253 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.3000417 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Potent inhibitors of transcription factor NF-kappaB expand Show data source
Biological Source
Constit. of Inula helenium, Inula racemosa and Inula grandis expand Show data source
Application(s)
Anthelmintic expand Show data source
Phytoncide expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Med.Parazitol.Parazit.Bolezni (1995, No. 3, 41-42, 1995)
  • • Technology in the manufacture of antiparasitic drugs. 4. Development of a procedure for preparing the anthelmintic bromoxan in micronized form and evaluation of its fasciolacide activity. (Russ. ).
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PATENTS

PATENTS

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INTERNET

INTERNET

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