[4,5-dihydroxy-2-[2-[8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxan-3-yl] acetate

Details

• Internal ID: f970bddd-8f45-4f00-a7fe-1cb793711681
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: [4,5-dihydroxy-2-[2-[8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C(COC1OC(C)(C)C2CCC3(CCCC(=C3C2)CO)C)O)O
• SMILES (Isomeric): CC(=O)OC1C(C(COC1OC(C)(C)C2CCC3(CCCC(=C3C2)CO)C)O)O
• InChI: InChI=1S/C22H36O7/c1-13(24)28-19-18(26)17(25)12-27-20(19)29-21(2,3)15-7-9-22(4)8-5-6-14(11-23)16(22)10-15/h15,17-20,23,25-26H,5-12H2,1-4H3
• InChI Key: FXZHTXZOIHCPLE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₇
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.24610348 g/mol
• Topological Polar Surface Area (TPSA): 105.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.15%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.07%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	93.44%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.11%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.24%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.75%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.32%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.48%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.52%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.11%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.67%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.30%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.26%	94.33%
CHEMBL5028	O14672	ADAM10	83.01%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.98%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.88%	93.04%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.71%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.40%	97.79%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.38%	88.81%
CHEMBL5255	O00206	Toll-like receptor 4	81.33%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.01%	82.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.89%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.33%	95.56%
CHEMBL204	P00734	Thrombin	80.19%	96.01%

Plants that contains it

• Iphiona scabra

Cross-Links

• PubChem: 163024863
• LOTUS: LTS0076169
• wikiData: Q105004379