[5-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl] decanoate

Details

• Internal ID: 59c7c301-d9d1-44fb-9620-7df1e74e030d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4-hydroxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl] decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)O
• SMILES (Isomeric): CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)O
• InChI: InChI=1S/C55H96O20/c1-9-12-14-15-17-21-25-29-37(56)70-49-43(62)46(73-52-42(61)41(60)45(33(6)66-52)72-51(64)31(4)11-3)34(7)67-54(49)74-47-35(8)68-55-50(44(47)63)71-38(57)30-26-22-19-16-18-20-24-28-36(27-23-13-10-2)69-53-48(75-55)40(59)39(58)32(5)65-53/h31-36,39-50,52-55,58-63H,9-30H2,1-8H3
• InChI Key: LQBPUBDGVWVZFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₆O₂₀
• Molecular Weight: 1077.30 g/mol
• Exact Mass: 1076.64949545 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 5.70
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7010	70.10%
Caco-2	-	0.8670	86.70%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8301	83.01%
OATP1B3 inhibitior	+	0.8047	80.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9708	97.08%
P-glycoprotein inhibitior	+	0.7377	73.77%
P-glycoprotein substrate	+	0.6623	66.23%
CYP3A4 substrate	+	0.6964	69.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8928	89.28%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.8745	87.45%
CYP2C8 inhibition	+	0.6424	64.24%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7303	73.03%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7064	70.64%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9059	90.59%
Acute Oral Toxicity (c)	III	0.6676	66.76%
Estrogen receptor binding	+	0.8314	83.14%
Androgen receptor binding	+	0.5826	58.26%
Thyroid receptor binding	-	0.5140	51.40%
Glucocorticoid receptor binding	+	0.6851	68.51%
Aromatase binding	+	0.6182	61.82%
PPAR gamma	+	0.7378	73.78%
Honey bee toxicity	-	0.7857	78.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6833	68.33%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	96.23%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.32%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.25%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.89%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.97%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.46%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.41%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	90.74%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.17%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.00%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.71%	96.38%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.06%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.97%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.63%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.26%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	87.03%	91.19%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.58%	98.57%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.40%	96.61%
CHEMBL299	P17252	Protein kinase C alpha	85.91%	98.03%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.13%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.96%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.12%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.90%	82.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.69%	95.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.55%	96.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.29%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.97%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.63%	95.64%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.54%	92.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.28%	99.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.19%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.02%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.97%	97.29%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.39%	96.37%

Plants that contains it

• Ipomoea imperati

Cross-Links

• PubChem: 163019568
• LOTUS: LTS0159323
• wikiData: Q105155471