Achlioniceoside A1

Details

• Internal ID: 93cb61ef-f79f-40a8-95ab-09181a3bb272
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,10S,13S,16S,18S)-10-hydroxy-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C60H96O34S2/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52/h18,24-25,27-54,61-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80)/t24-,25-,27-,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+,57-,58+,59+,60+/m1/s1
• InChI Key: DTLNPMIKMJCMOJ-JOPFRQOZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₆O₃₄S₂
• Molecular Weight: 1425.50 g/mol
• Exact Mass: 1424.5224425 g/mol
• Topological Polar Surface Area (TPSA): 535.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -3.97
• H-Bond Acceptor: 32
• H-Bond Donor: 15
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8546	85.46%
Caco-2	-	0.8600	86.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5400	54.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8058	80.58%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9579	95.79%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.7506	75.06%
CYP3A4 substrate	+	0.7504	75.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8729	87.29%
CYP3A4 inhibition	-	0.7197	71.97%
CYP2C9 inhibition	-	0.7308	73.08%
CYP2C19 inhibition	-	0.6979	69.79%
CYP2D6 inhibition	-	0.8678	86.78%
CYP1A2 inhibition	-	0.7302	73.02%
CYP2C8 inhibition	+	0.7805	78.05%
CYP inhibitory promiscuity	-	0.8986	89.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5358	53.58%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7500	75.00%
Skin corrosion	-	0.9137	91.37%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7347	73.47%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.6707	67.07%
skin sensitisation	-	0.8446	84.46%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8341	83.41%
Acute Oral Toxicity (c)	III	0.5801	58.01%
Estrogen receptor binding	+	0.6897	68.97%
Androgen receptor binding	+	0.7624	76.24%
Thyroid receptor binding	+	0.6981	69.81%
Glucocorticoid receptor binding	+	0.8111	81.11%
Aromatase binding	+	0.7251	72.51%
PPAR gamma	+	0.8176	81.76%
Honey bee toxicity	-	0.5965	59.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9905	99.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.89%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	93.38%	92.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.13%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.52%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.29%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.22%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.15%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.42%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.41%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.10%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.59%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.62%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.35%	91.03%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.24%	97.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.09%	97.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.07%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.85%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.54%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.84%	96.00%
CHEMBL1871	P10275	Androgen Receptor	81.58%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	81.37%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.82%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.20%	91.19%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.08%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163103894
• LOTUS: LTS0188383
• wikiData: Q105104425