4-Cadinen-11,12-diol

Details

• Internal ID: af0f72c9-d257-4573-b7e1-0d4ec6b287cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1S,4S,4aR,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol
• SMILES (Canonical): CC1CCC(C2C1CCC(=C2)C)C(C)(CO)O
• SMILES (Isomeric): C[C@H]1CC[C@@H]([C@H]2[C@@H]1CCC(=C2)C)C(C)(CO)O
• InChI: InChI=1S/C15H26O2/c1-10-4-6-12-11(2)5-7-14(13(12)8-10)15(3,17)9-16/h8,11-14,16-17H,4-7,9H2,1-3H3/t11-,12+,13+,14-,15?/m0/s1
• InChI Key: YEEYAKPKPQMIPD-LUNVINKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50

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	96.83%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.90%	83.82%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.78%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.81%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.53%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.36%	93.56%

Plants that contains it

• Ligularia kanaitzensis
• Ligularia lamarum
• Ligularia virgaurea
• Petasites japonicus

Cross-Links

• PubChem: 146682505
• LOTUS: LTS0256753
• wikiData: Q105028026