CID 139588425

Details

• Internal ID: 48e6d53b-f03a-401c-a502-011ea88ed4a2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [1-[4-[(2R,5R)-4-[(2R,5R)-5-hydroxy-4-[(2R,5S)-4-[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyl-5-propanoyloxyoxan-2-yl]oxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate
• InChI: InChI=1S/C64H108O22/c1-18-24-36(6)60(68)80-44(27-23-22-26-35(5)47(20-3)70-12)33-45(81-61(69)37(7)25-19-2)32-42-28-30-43(31-29-42)82-62-58(74-16)55(52(72-14)40(10)78-62)86-63-57(73-15)54(50(67)38(8)77-63)85-64-59(75-17)56(53(41(11)79-64)83-48(66)21-4)84-49-34-46(65)51(71-13)39(9)76-49/h28-31,35-41,44-47,49-59,62-65,67H,18-27,32-34H2,1-17H3/t35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,47?,49-,50+,51+,52+,53-,54?,55?,56?,57?,58?,59?,62+,63+,64+/m0/s1
• InChI Key: LUMRLSUXJDOLON-OYZUSNTESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₈O₂₂
• Molecular Weight: 1229.50 g/mol
• Exact Mass: 1228.73322507 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 7.96
• H-Bond Acceptor: 22
• H-Bond Donor: 2
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9138	91.38%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7833	78.33%
OATP2B1 inhibitior	-	0.8668	86.68%
OATP1B1 inhibitior	+	0.8335	83.35%
OATP1B3 inhibitior	-	0.2599	25.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9955	99.55%
P-glycoprotein inhibitior	+	0.7515	75.15%
P-glycoprotein substrate	+	0.8124	81.24%
CYP3A4 substrate	+	0.7234	72.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8802	88.02%
CYP3A4 inhibition	-	0.5810	58.10%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.7782	77.82%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.8613	86.13%
CYP2C8 inhibition	+	0.6954	69.54%
CYP inhibitory promiscuity	-	0.9387	93.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7066	70.66%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.7754	77.54%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6078	60.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8201	82.01%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.9236	92.36%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7671	76.71%
Acute Oral Toxicity (c)	III	0.5704	57.04%
Estrogen receptor binding	+	0.8114	81.14%
Androgen receptor binding	+	0.6959	69.59%
Thyroid receptor binding	+	0.6147	61.47%
Glucocorticoid receptor binding	+	0.8045	80.45%
Aromatase binding	+	0.5731	57.31%
PPAR gamma	+	0.8124	81.24%
Honey bee toxicity	-	0.6349	63.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9641	96.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.72%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.63%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.50%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.03%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.24%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.92%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.12%	97.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.87%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.63%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.38%	97.25%
CHEMBL3837	P07711	Cathepsin L	87.97%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.72%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.44%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.16%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.13%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.67%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.91%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.60%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.06%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.72%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.67%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.53%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.25%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.30%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.79%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588425
• LOTUS: LTS0178441
• wikiData: Q105157550