6-O-Ethyltetradymodiol

Details

• Internal ID: 0833f6ba-39a5-418e-aceb-d6afe42c69e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (4S,4aS,5S,8aS)-4-ethoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol
• SMILES (Canonical): CCOC1C2=C(CC3(C1(C(CCC3)C)C)O)OC=C2C
• SMILES (Isomeric): CCO[C@@H]1C2=C(C[C@@]3([C@]1([C@H](CCC3)C)C)O)OC=C2C
• InChI: InChI=1S/C17H26O3/c1-5-19-15-14-11(2)10-20-13(14)9-17(18)8-6-7-12(3)16(15,17)4/h10,12,15,18H,5-9H2,1-4H3/t12-,15+,16-,17-/m0/s1
• InChI Key: RLRWPRQGRHRIES-IEAZIUSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 3.10

Synonyms

• AKOS040736430

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	94.58%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.83%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.34%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.71%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.37%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.30%	95.89%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.76%	95.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.50%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	82.75%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.66%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.57%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.17%	96.21%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.13%	96.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.10%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.51%	86.33%

Plants that contains it

• Farfugium japonicum
• Ligularia kanaitzensis
• Ligularia lamarum
• Ligularia subspicata

Cross-Links

• PubChem: 162984443
• LOTUS: LTS0201243
• wikiData: Q105240473