20-[1-[5-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

Details

• Internal ID: daaa890a-7e39-4205-8748-c922eb10ad9a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 20-[1-[5-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
• InChI: InChI=1S/C60H98O22/c1-30-21-31(2)25-41(61)44(72-15)28-43(78-56(67)35(6)26-40(71-14)24-32(3)23-34(5)50(33(4)22-30)80-57-49(64)48(63)52(73-16)38(9)77-57)36(7)60(69)55(74-17)54(66)59(12,45(81-60)19-18-20-70-13)82-46-27-42(62)51(37(8)75-46)79-47-29-58(11,68)53(65)39(10)76-47/h21-26,34,36-39,41-55,57,61-66,68-69H,18-20,27-29H2,1-17H3
• InChI Key: RXEUEJKMIIQASU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₈O₂₂
• Molecular Weight: 1171.40 g/mol
• Exact Mass: 1170.65497475 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 22
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5872	58.72%
Caco-2	-	0.8631	86.31%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7676	76.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8150	81.50%
OATP1B3 inhibitior	+	0.8819	88.19%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9789	97.89%
P-glycoprotein inhibitior	+	0.7462	74.62%
P-glycoprotein substrate	+	0.8413	84.13%
CYP3A4 substrate	+	0.7517	75.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.9572	95.72%
CYP2C9 inhibition	-	0.8566	85.66%
CYP2C19 inhibition	-	0.8828	88.28%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.9168	91.68%
CYP2C8 inhibition	+	0.7833	78.33%
CYP inhibitory promiscuity	-	0.9590	95.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6583	65.83%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.6568	65.68%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7830	78.30%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.8386	83.86%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8162	81.62%
Acute Oral Toxicity (c)	III	0.6195	61.95%
Estrogen receptor binding	+	0.8056	80.56%
Androgen receptor binding	+	0.7395	73.95%
Thyroid receptor binding	+	0.6929	69.29%
Glucocorticoid receptor binding	+	0.8324	83.24%
Aromatase binding	+	0.6607	66.07%
PPAR gamma	+	0.8336	83.36%
Honey bee toxicity	-	0.6153	61.53%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.3820	38.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.64%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.88%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.20%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.41%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.71%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.79%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.68%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.32%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.05%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	88.75%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.24%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.44%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.22%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.14%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.09%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.56%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.85%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.60%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.65%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.56%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.94%	92.94%
CHEMBL4208	P20618	Proteasome component C5	81.83%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.74%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.50%	82.38%
CHEMBL5957	P21589	5'-nucleotidase	81.15%	97.78%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.91%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816250
• LOTUS: LTS0082476
• wikiData: Q104197023