(3R,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione

Details

• Internal ID: 2e7210a5-aa2f-4b2e-9618-229dc16ea694
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (3R,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
• SMILES (Canonical): CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
• SMILES (Isomeric): C[C@H]1CCC=C(CC(=O)[C@H](CC1=O)C(C)C)C
• InChI: InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13+/m0/s1
• InChI Key: KDPFMRXIVDLQKX-QWHCGFSZSA-N
• Popularity: 39 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.70

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	95.14%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	93.02%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.68%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.28%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.51%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.00%	96.47%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.83%	94.80%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.46%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.25%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.94%	100.00%

Plants that contains it

• Curcuma aromatica
• Curcuma harmandii
• Curcuma trichosantha
• Curcuma zedoaria

Cross-Links

• PubChem: 131675179
• LOTUS: LTS0139185
• wikiData: Q104375852