2-[5-hydroxy-6-[6-[6-[4-hydroxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 062e8957-a67d-4e69-84e9-45c8e96635a4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[5-hydroxy-6-[6-[6-[4-hydroxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C54H86O22/c1-23-43(31(56)18-36(65-23)69-28-13-15-51(5)27(17-28)11-12-30-29(51)14-16-52(6)48-35-22-64-53(48,7)76-54(30,52)75-35)71-37-19-32(61-8)44(24(2)66-37)72-38-20-33(62-9)45(25(3)67-38)73-50-42(60)47(63-10)46(26(4)68-50)74-49-41(59)40(58)39(57)34(21-55)70-49/h11,23-26,28-50,55-60H,12-22H2,1-10H3/t23?,24?,25?,26?,28-,29-,30+,31?,32?,33?,34?,35+,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49?,50?,51-,52+,53+,54-/m0/s1
• InChI Key: CYZMTPXCWHTCPU-KVZMHDEHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₂
• Molecular Weight: 1087.20 g/mol
• Exact Mass: 1086.56107437 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 22
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7569	75.69%
Caco-2	-	0.8719	87.19%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6624	66.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8370	83.70%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9062	90.62%
P-glycoprotein inhibitior	+	0.7482	74.82%
P-glycoprotein substrate	+	0.7127	71.27%
CYP3A4 substrate	+	0.7398	73.98%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8283	82.83%
CYP3A4 inhibition	-	0.9517	95.17%
CYP2C9 inhibition	-	0.8770	87.70%
CYP2C19 inhibition	-	0.8747	87.47%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	-	0.8887	88.87%
CYP2C8 inhibition	+	0.7559	75.59%
CYP inhibitory promiscuity	-	0.9428	94.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5429	54.29%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.5873	58.73%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6824	68.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.8282	82.82%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9044	90.44%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8705	87.05%
Acute Oral Toxicity (c)	I	0.5327	53.27%
Estrogen receptor binding	+	0.8159	81.59%
Androgen receptor binding	+	0.7533	75.33%
Thyroid receptor binding	+	0.5792	57.92%
Glucocorticoid receptor binding	+	0.7752	77.52%
Aromatase binding	+	0.6960	69.60%
PPAR gamma	+	0.8301	83.01%
Honey bee toxicity	-	0.6081	60.81%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8677	86.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.12%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	98.33%	95.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.82%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.60%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.14%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.94%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.82%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.69%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.19%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.85%	95.89%
CHEMBL4072	P07858	Cathepsin B	86.78%	93.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.65%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.28%	97.33%
CHEMBL2996	Q05655	Protein kinase C delta	84.88%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.41%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.52%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.22%	91.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.61%	97.36%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.93%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	81.41%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.07%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162925013
• LOTUS: LTS0197419
• wikiData: Q104972622