7-(Hydroxymethyl)-1-[3,4,5-trihydroxy-6-[(2'-hydroxy-3-methyl-2'-propan-2-ylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carbonyl)oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Details

• Internal ID: 1a32f027-7e46-4018-8c34-0f16fb3438f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[(2'-hydroxy-3-methyl-2'-propan-2-ylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carbonyl)oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• SMILES (Canonical): CC(C)C1(CCC2(CO1)C3CCC4=C5C2(CC(C5CC4)C(=O)OCC6C(C(C(C(O6)OC7C8C(CC=C8CO)C(=CO7)C(=O)O)O)O)O)CN(C3)C)O
• SMILES (Isomeric): CC(C)C1(CCC2(CO1)C3CCC4=C5C2(CC(C5CC4)C(=O)OCC6C(C(C(C(O6)OC7C8C(CC=C8CO)C(=CO7)C(=O)O)O)O)O)CN(C3)C)O
• InChI: InChI=1S/C39H55NO13/c1-19(2)39(48)11-10-37(18-51-39)22-7-4-20-5-9-24-25(12-38(37,29(20)24)17-40(3)13-22)34(47)49-16-27-30(42)31(43)32(44)36(52-27)53-35-28-21(14-41)6-8-23(28)26(15-50-35)33(45)46/h6,15,19,22-25,27-28,30-32,35-36,41-44,48H,4-5,7-14,16-18H2,1-3H3,(H,45,46)
• InChI Key: LLOSAJLSLUXOSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₅NO₁₃
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.36734081 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -2.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.39%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.18%	97.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.66%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.70%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.79%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.94%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.56%	96.61%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.07%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.67%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.04%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.46%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.28%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	86.89%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.45%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.39%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.12%	99.23%
CHEMBL5028	O14672	ADAM10	85.91%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	85.12%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.02%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.58%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	81.53%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.09%	98.33%

Plants that contains it

• Daphniphyllum calycinum

Cross-Links

• PubChem: 163040394
• LOTUS: LTS0182957
• wikiData: Q105153607