[(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate

Details

• Internal ID: 5e10f251-cf9c-41af-95b0-671d67529782
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate
• SMILES (Canonical): CCCCCCCC(=O)OC1C(OC(C(C1O)OC(=O)CCCCCCC)OC2C(OC(C(C2O)OC(=O)CCCCCCC)OC3C(OC4C(C3O)OC(=O)CCCCCCCCCC(OC5C(O4)C(C(C(O5)CO)O)O)CCCCC)C)C)C
• SMILES (Isomeric): CCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)CCCCCCC)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)OC(=O)CCCCCCC)O[C@H]3[C@@H](O[C@@H]4[C@@H]([C@@H]3O)OC(=O)CCCCCCCCC[C@@H](O[C@H]5[C@H](O4)[C@H]([C@@H]([C@H](O5)CO)O)O)CCCCC)C)C)C
• InChI: InChI=1S/C64H112O22/c1-8-12-16-22-29-35-45(66)80-54-40(5)75-61(58(51(54)72)81-46(67)36-30-23-17-13-9-2)84-55-41(6)76-62(59(52(55)73)82-47(68)37-31-24-18-14-10-3)85-56-42(7)77-63-60(53(56)74)83-48(69)38-32-26-21-19-20-25-28-34-43(33-27-15-11-4)78-64-57(86-63)50(71)49(70)44(39-65)79-64/h40-44,49-65,70-74H,8-39H2,1-7H3/t40-,41-,42-,43-,44+,49+,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64+/m0/s1
• InChI Key: LRKQAUUKLJJTOD-UNHWCBKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₁₂O₂₂
• Molecular Weight: 1233.60 g/mol
• Exact Mass: 1232.76452520 g/mol
• Topological Polar Surface Area (TPSA): 300.00 Ų
• XlogP: 11.80
• Atomic LogP (AlogP): 8.12
• H-Bond Acceptor: 22
• H-Bond Donor: 6
• Rotatable Bonds: 30

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	-	0.8645	86.45%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7854	78.54%
OATP1B3 inhibitior	+	0.8390	83.90%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9570	95.70%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.5965	59.65%
CYP3A4 substrate	+	0.6820	68.20%
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	+	0.5820	58.20%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7568	75.68%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.7803	78.03%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7008	70.08%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6092	60.92%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8100	81.00%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8241	82.41%
Androgen receptor binding	+	0.6124	61.24%
Thyroid receptor binding	-	0.4934	49.34%
Glucocorticoid receptor binding	+	0.6930	69.30%
Aromatase binding	+	0.5692	56.92%
PPAR gamma	+	0.7537	75.37%
Honey bee toxicity	-	0.8109	81.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6213	62.13%
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	98.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.55%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	96.03%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.73%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.23%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	92.53%	97.79%
CHEMBL220	P22303	Acetylcholinesterase	91.42%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.82%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.38%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.20%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.82%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.61%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.22%	95.89%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.97%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.71%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.52%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.84%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.41%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.36%	91.81%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.10%	94.33%
CHEMBL4072	P07858	Cathepsin B	82.96%	93.67%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.15%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.00%	99.23%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.92%	98.57%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.55%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.51%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.08%	92.08%

Plants that contains it

• Ipomoea purpurea

Cross-Links

• PubChem: 10486538
• LOTUS: LTS0257669
• wikiData: Q105156182