[6-[3-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-5-dodecanoyloxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate

Details

• Internal ID: 58072698-7b9f-4357-90b5-582aa18266f7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[3-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-5-dodecanoyloxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 11-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(CCCCC)CCCCCCCCCC(=O)OC4C(OC(C(C4O)O)OC5C(C(OC(C5OC(=O)CCCCCCCCCCC)OC6C(OC7C(C6OC(=O)CCCCCCCCCC(OC8C(O7)C(C(C(O8)C)O)O)CCCCC)O)C)C)OC9C(C(C(C(O9)C)OC(=O)C(C)CC)O)O)C)C)O)O)C)C)OC1C(C(C(C(O1)C)OC(=O)C(C)CC)O)O)OC1CC(C(C(C1O)O)O)C
• SMILES (Isomeric): CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC(C(C2O)O)OC3C(C(C(OC3OC(CCCCC)CCCCCCCCCC(=O)OC4C(OC(C(C4O)O)OC5C(C(OC(C5OC(=O)CCCCCCCCCCC)OC6C(OC7C(C6OC(=O)CCCCCCCCCC(OC8C(O7)C(C(C(O8)C)O)O)CCCCC)O)C)C)OC9C(C(C(C(O9)C)OC(=O)C(C)CC)O)O)C)C)O)O)C)C)OC1C(C(C(C(O1)C)OC(=O)C(C)CC)O)O)OC1CC(C(C(C1O)O)O)C
• InChI: InChI=1S/C127H222O47/c1-19-25-29-31-33-35-41-47-57-65-85(130)164-115-113(161-82-67-70(9)87(132)91(136)90(82)135)108(169-119-99(144)95(140)104(74(13)153-119)166-117(148)68(7)23-5)78(17)157-126(115)168-106-76(15)155-121(101(146)97(106)142)172-111-92(137)88(133)71(10)150-124(111)159-80(59-51-27-21-3)61-53-45-39-37-43-49-55-63-83(128)162-103-73(12)152-122(98(143)94(103)139)174-114-109(170-120-100(145)96(141)105(75(14)154-120)167-118(149)69(8)24-6)79(18)158-127(116(114)165-86(131)66-58-48-42-36-34-32-30-26-20-2)171-107-77(16)156-123-102(147)110(107)163-84(129)64-56-50-44-38-40-46-54-62-81(60-52-28-22-4)160-125-112(173-123)93(138)89(134)72(11)151-125/h68-82,87-116,119-127,132-147H,19-67H2,1-18H3
• InChI Key: HKLDKRBGASBJRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂₇H₂₂₂O₄₇
• Molecular Weight: 2501.10 g/mol
• Exact Mass: 2500.5014990 g/mol
• Topological Polar Surface Area (TPSA): 657.00 Ų
• XlogP: 17.20
• Atomic LogP (AlogP): 11.33
• H-Bond Acceptor: 47
• H-Bond Donor: 16
• Rotatable Bonds: 63

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6204	62.04%
Caco-2	-	0.8575	85.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7609	76.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8215	82.15%
OATP1B3 inhibitior	-	0.2397	23.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9672	96.72%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.7997	79.97%
CYP3A4 substrate	+	0.7405	74.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8945	89.45%
CYP3A4 inhibition	-	0.7241	72.41%
CYP2C9 inhibition	-	0.9059	90.59%
CYP2C19 inhibition	-	0.8157	81.57%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.8975	89.75%
CYP2C8 inhibition	+	0.7802	78.02%
CYP inhibitory promiscuity	-	0.9706	97.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7470	74.70%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.7159	71.59%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7384	73.84%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5788	57.88%
skin sensitisation	-	0.9154	91.54%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.9039	90.39%
Acute Oral Toxicity (c)	III	0.5151	51.51%
Estrogen receptor binding	+	0.7946	79.46%
Androgen receptor binding	+	0.6947	69.47%
Thyroid receptor binding	+	0.6461	64.61%
Glucocorticoid receptor binding	+	0.8139	81.39%
Aromatase binding	+	0.6772	67.72%
PPAR gamma	+	0.8158	81.58%
Honey bee toxicity	-	0.6698	66.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7133	71.33%
Fish aquatic toxicity	+	0.9650	96.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	97.03%	92.50%
CHEMBL1914	P06276	Butyrylcholinesterase	96.85%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.97%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.85%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.54%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.31%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.88%	96.47%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.56%	90.24%
CHEMBL2996	Q05655	Protein kinase C delta	93.51%	97.79%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.14%	83.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.50%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.06%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.78%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.73%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.20%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.16%	97.25%
CHEMBL4072	P07858	Cathepsin B	89.58%	93.67%
CHEMBL299	P17252	Protein kinase C alpha	89.11%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	88.07%	91.19%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.38%	96.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.01%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.97%	95.89%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.36%	98.57%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.95%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.91%	95.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.87%	94.66%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.24%	94.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.96%	96.37%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.98%	93.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.77%	95.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.57%	90.24%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.31%	82.50%
CHEMBL1951	P21397	Monoamine oxidase A	81.01%	91.49%
CHEMBL237	P41145	Kappa opioid receptor	80.74%	98.10%
CHEMBL4581	P52732	Kinesin-like protein 1	80.72%	93.18%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.40%	92.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.27%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.12%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162820119
• LOTUS: LTS0120485
• wikiData: Q104167944