(1E,3Z,5S,6E)-2-methyl-8-methylidene-5-propan-2-ylcyclodeca-1,3,6-triene

Details

• Internal ID: 5f162a38-fe95-4fec-a7fd-18321291d0fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1E,3Z,5S,6E)-2-methyl-8-methylidene-5-propan-2-ylcyclodeca-1,3,6-triene
• SMILES (Canonical): CC1=CCCC(=C)C=CC(C=C1)C(C)C
• SMILES (Isomeric): C/C/1=C\CCC(=C)/C=C/[C@@H](/C=C1)C(C)C
• InChI: InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-12,15H,3,5-6H2,1-2,4H3/b10-8+,11-9-,14-7+/t15-/m0/s1
• InChI Key: LPYFASJMDIQFLG-WOOPHJBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂
• Molecular Weight: 202.33 g/mol
• Exact Mass: 202.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.05%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.31%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.83%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.87%	96.47%

Plants that contains it

• Morithamnus crassus

Cross-Links

• PubChem: 162997576
• LOTUS: LTS0054198
• wikiData: Q105155405