Humulene-6,7-oxide

Details

• Internal ID: 3627d80c-61f1-4304-8249-bdec7857326d
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene
• SMILES (Canonical): CC1=CC2C(O2)C(=CCC(C=CC1)(C)C)C
• SMILES (Isomeric): C/C/1=C\C2C(O2)/C(=C/CC(/C=C/C1)(C)C)/C
• InChI: InChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3/b8-5+,11-10+,12-7+
• InChI Key: CURDSHVMYFYNIX-GQRUBBQQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 3.30

Synonyms

• CURDSHVMYFYNIX-GQRUBBQQSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.09%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	86.79%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.25%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.86%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.22%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.18%	86.33%

Plants that contains it

• Heteranthemis viscidi-hirta

Cross-Links

• PubChem: 91750424
• LOTUS: LTS0155428
• wikiData: Q104970433