[(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-6-[[(1S,3R,4S,5S,6R,8R,10S,18S,22S,23R,24R,26R)-24-(acetyloxymethyl)-4,5,23-trihydroxy-6-methyl-20-oxo-10-propyl-18-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] dodecanoate

Details

• Internal ID: 10e796c3-a2a0-455f-94c5-c2c880ee6dec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-6-[[(1S,3R,4S,5S,6R,8R,10S,18S,22S,23R,24R,26R)-24-(acetyloxymethyl)-4,5,23-trihydroxy-6-methyl-20-oxo-10-propyl-18-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(C(OC(C1O)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)OC(=O)C(C)CC)O)OC(=O)C(C)CC)OC5C6C(C(OC5OC7C(C(C(OC7OC(CCCCCCCC(CC(=O)O6)OC8C(C(C(C(O8)C)O)O)O)CCC)C)O)O)COC(=O)C)O)C)C)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)OC(=O)[C@@H](C)CC)O)OC(=O)[C@@H](C)CC)O[C@@H]5[C@@H]6[C@@H]([C@H](O[C@H]5O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7O[C@H](CCCCCCC[C@@H](CC(=O)O6)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)CCC)C)O)O)COC(=O)C)O)C)C)O
• InChI: InChI=1S/C80H136O37/c1-13-17-18-19-20-21-22-26-29-33-49(83)109-64-53(87)41(9)101-75(61(64)95)113-63-43(11)104-79(71(112-73(98)38(6)16-4)69(63)116-78-68(59(93)55(89)47(35-81)107-78)114-76-62(96)65(54(88)42(10)102-76)111-72(97)37(5)15-3)117-70-66-56(90)48(36-99-44(12)82)108-80(70)115-67-58(92)52(86)40(8)103-77(67)105-45(30-14-2)31-27-24-23-25-28-32-46(34-50(84)110-66)106-74-60(94)57(91)51(85)39(7)100-74/h37-43,45-48,51-71,74-81,85-96H,13-36H2,1-12H3/t37-,38-,39-,40+,41+,42+,43-,45-,46-,47+,48+,51-,52+,53-,54+,55+,56+,57+,58-,59-,60-,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+,74+,75-,76-,77-,78-,79-,80-/m0/s1
• InChI Key: QHWDTDHKZFTJKU-PYOFXGKSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₀H₁₃₆O₃₇
• Molecular Weight: 1689.90 g/mol
• Exact Mass: 1688.8760453 g/mol
• Topological Polar Surface Area (TPSA): 524.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 37
• H-Bond Donor: 13
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7458	74.58%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8021	80.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8001	80.01%
OATP1B3 inhibitior	+	0.8585	85.85%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9672	96.72%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.7632	76.32%
CYP3A4 substrate	+	0.7280	72.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.7512	75.12%
CYP2C9 inhibition	-	0.9109	91.09%
CYP2C19 inhibition	-	0.8343	83.43%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.8878	88.78%
CYP2C8 inhibition	+	0.7746	77.46%
CYP inhibitory promiscuity	-	0.9746	97.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7264	72.64%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.8025	80.25%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7705	77.05%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.9485	94.85%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7522	75.22%
Acute Oral Toxicity (c)	III	0.5695	56.95%
Estrogen receptor binding	+	0.8206	82.06%
Androgen receptor binding	+	0.6869	68.69%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.7954	79.54%
Aromatase binding	+	0.5842	58.42%
PPAR gamma	+	0.8090	80.90%
Honey bee toxicity	-	0.6864	68.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5798	57.98%
Fish aquatic toxicity	+	0.9122	91.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.90%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.94%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	97.44%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.12%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	95.01%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.31%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.78%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	93.57%	91.49%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.40%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.67%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.62%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	91.99%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.42%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	90.11%	98.03%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.28%	97.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.01%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.87%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.84%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.45%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.64%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.27%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.68%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.66%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.94%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.75%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.30%	83.00%
CHEMBL1914	P06276	Butyrylcholinesterase	83.29%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	83.09%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.93%	92.86%
CHEMBL1968	P07099	Epoxide hydrolase 1	82.90%	98.57%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.76%	80.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.20%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.17%	96.37%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.02%	96.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.19%	90.08%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.91%	97.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.40%	90.71%
CHEMBL5957	P21589	5'-nucleotidase	80.35%	97.78%

Plants that contains it

• Ipomoea purga

Cross-Links

• PubChem: 162954521
• LOTUS: LTS0261929
• wikiData: Q103813586