6-(Hydroxymethyl)-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol

Details

• Internal ID: c4da6299-d202-4fda-84a1-5f88123f6d12
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 6-(hydroxymethyl)-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol
• SMILES (Canonical): CC(C)C1CCC(=CCCC(=C)C(C1O)O)CO
• SMILES (Isomeric): CC(C)C1CCC(=CCCC(=C)C(C1O)O)CO
• InChI: InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3
• InChI Key: DXLKOOQBJKRNLJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.20

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	95.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.84%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.42%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.58%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.81%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.49%	95.89%
CHEMBL1871	P10275	Androgen Receptor	81.36%	96.43%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 85113305
• LOTUS: LTS0231877
• wikiData: Q105001945