(+)-Helminthogermacrene

Details

• Internal ID: 6f2ee79b-1eae-49c0-9823-7e79d7b2e448
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1E,5Z,8S)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene
• SMILES (Canonical): CC1=CCCC(=CCC(CC1)C(=C)C)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C\C[C@H](CC1)C(=C)C)/C
• InChI: InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9-/t15-/m0/s1
• InChI Key: XMRKUJJDDKYUHV-IVYGQPJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70

Synonyms

• (+)-(7S)-Helmintogermacrene
• 8-Isopropenyl-1,5-dimethyl-1,5-cyclodecadiene #
• CHEBI:192823
• XMRKUJJDDKYUHV-IVYGQPJVSA-N
• 675105-92-7
• (1E,5Z,8S)-1,5-dimethyl-8-(prop-1-en-2-yl)cyclodeca-1,5-diene
• 1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethenyl)-, [S-(Z,E)]-

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	94.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.28%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%

Plants that contains it

• Mentha arvensis
• Mentha canadensis
• Scapania undulata

Cross-Links

• PubChem: 20839485
• NPASS: NPC136029
• LOTUS: LTS0141316
• wikiData: Q105331379