(1R,2R,3E,6S,9E)-3,9-dimethyl-6-prop-1-en-2-ylcyclodeca-3,9-diene-1,2-diol

Details

• Internal ID: 4945b8b9-e181-4ae5-ae24-ad6d325f1cf5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1R,2R,3E,6S,9E)-3,9-dimethyl-6-prop-1-en-2-ylcyclodeca-3,9-diene-1,2-diol
• SMILES (Canonical): CC1=CC(C(C(=CCC(CC1)C(=C)C)C)O)O
• SMILES (Isomeric): C/C/1=C\[C@H]([C@@H](/C(=C/C[C@H](CC1)C(=C)C)/C)O)O
• InChI: InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)9-14(16)15(17)12(4)6-8-13/h6,9,13-17H,1,5,7-8H2,2-4H3/b11-9+,12-6+/t13-,14+,15+/m0/s1
• InChI Key: CNJFKLRIMOBKBS-HKCKIBJBSA-N
• Popularity: 0 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): 40.50 Ų
• XlogP: 2.40

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
CHEMBL4040	P28482	MAP kinase ERK2	96.73%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.54%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.93%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.34%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.50%	95.56%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 162974642
• LOTUS: LTS0161111
• wikiData: Q104965908