[5-[5-Acetyloxy-4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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] dodecanoate

Details

• Internal ID: 6f522aba-fd3d-426f-a29c-56c4acb4d897
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[5-acetyloxy-4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=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)O)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC(=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)O)OC6C(C(C(C(O6)CO)O)O)O)O
• InChI: InChI=1S/C60H104O25/c1-8-10-12-13-14-15-18-21-25-29-39(63)80-53-47(71)51(83-60-55(46(70)49(33(4)74-60)77-36(7)62)84-56-45(69)43(67)42(66)38(31-61)79-56)34(5)75-58(53)82-50-35(6)76-59-54(48(50)72)81-40(64)30-26-22-19-16-17-20-24-28-37(27-23-11-9-2)78-57-52(85-59)44(68)41(65)32(3)73-57/h32-35,37-38,41-61,65-72H,8-31H2,1-7H3
• InChI Key: TUDUJRAYAQOSHP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₀₄O₂₅
• Molecular Weight: 1225.50 g/mol
• Exact Mass: 1224.68666880 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 25
• H-Bond Donor: 9
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6807	68.07%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7968	79.68%
OATP1B3 inhibitior	+	0.8390	83.90%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9754	97.54%
P-glycoprotein inhibitior	+	0.7375	73.75%
P-glycoprotein substrate	+	0.6507	65.07%
CYP3A4 substrate	+	0.7098	70.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.6899	68.99%
CYP2C9 inhibition	-	0.8985	89.85%
CYP2C19 inhibition	-	0.8467	84.67%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8724	87.24%
CYP2C8 inhibition	+	0.6502	65.02%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7568	75.68%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.7803	78.03%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7580	75.80%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8201	82.01%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8306	83.06%
Androgen receptor binding	+	0.5472	54.72%
Thyroid receptor binding	+	0.5289	52.89%
Glucocorticoid receptor binding	+	0.6885	68.85%
Aromatase binding	+	0.5935	59.35%
PPAR gamma	+	0.7605	76.05%
Honey bee toxicity	-	0.7508	75.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6198	61.98%
Fish aquatic toxicity	+	0.9302	93.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	96.45%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.99%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.86%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.03%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.59%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.37%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	89.99%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.72%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.04%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.46%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.40%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.14%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.99%	92.62%
CHEMBL220	P22303	Acetylcholinesterase	83.93%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.93%	94.33%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.31%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.74%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.66%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.05%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.01%	92.86%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.96%	82.50%
CHEMBL3401	O75469	Pregnane X receptor	81.68%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.67%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.57%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.47%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.00%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.98%	96.61%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.15%	92.08%

Plants that contains it

• Atalantia buxifolia
• Ipomoea arborescens

Cross-Links

• PubChem: 73032819
• LOTUS: LTS0231710
• wikiData: Q105192236