[1-[2-(1-Acetyloxyethyl)-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[6-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] 3-phenylprop-2-enoate

Details

• Internal ID: 359802ed-46d2-47ab-804e-15de2bf80947
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [1-[2-(1-acetyloxyethyl)-2-hydroxy-1-methyl-5-oxocyclopentyl]-2-[6-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-1,3,5,6,7,8-hexahydronaphthalen-1-yl]ethyl] 3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C(C(=O)CC=C6C5)CC(C7(C(=O)CCC7(C(C)OC(=O)C)O)C)OC(=O)C=CC8=CC=CC=C8)C)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C(C(=O)CC=C6C5)CC(C7(C(=O)CCC7(C(C)OC(=O)C)O)C)OC(=O)C=CC8=CC=CC=C8)C)C)C)C)OC)O
• InChI: InChI=1S/C60H88O20/c1-32-54(65)43(67-9)28-51(71-32)78-56-34(3)73-53(30-45(56)69-11)80-57-35(4)74-52(31-46(57)70-12)79-55-33(2)72-50(29-44(55)68-10)76-40-22-24-58(7)39(26-40)19-20-42(62)41(58)27-48(77-49(64)21-18-38-16-14-13-15-17-38)59(8)47(63)23-25-60(59,66)36(5)75-37(6)61/h13-19,21,32-36,40-41,43-46,48,50-57,65-66H,20,22-31H2,1-12H3
• InChI Key: DXGMFVJSUTZNST-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₈₈O₂₀
• Molecular Weight: 1129.30 g/mol
• Exact Mass: 1128.58689519 g/mol
• Topological Polar Surface Area (TPSA): 238.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 6.26
• H-Bond Acceptor: 20
• H-Bond Donor: 2
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7648	76.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8486	84.86%
OATP1B3 inhibitior	+	0.8365	83.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7553	75.53%
BSEP inhibitior	+	0.9939	99.39%
P-glycoprotein inhibitior	+	0.7505	75.05%
P-glycoprotein substrate	+	0.7667	76.67%
CYP3A4 substrate	+	0.7359	73.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8942	89.42%
CYP3A4 inhibition	-	0.5674	56.74%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.8959	89.59%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.7843	78.43%
CYP2C8 inhibition	+	0.7394	73.94%
CYP inhibitory promiscuity	-	0.8984	89.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5180	51.80%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.8997	89.97%
Skin irritation	+	0.5396	53.96%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7387	73.87%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8936	89.36%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8923	89.23%
Acute Oral Toxicity (c)	I	0.5541	55.41%
Estrogen receptor binding	+	0.8079	80.79%
Androgen receptor binding	+	0.7658	76.58%
Thyroid receptor binding	+	0.6463	64.63%
Glucocorticoid receptor binding	+	0.7835	78.35%
Aromatase binding	+	0.6542	65.42%
PPAR gamma	+	0.8174	81.74%
Honey bee toxicity	-	0.6428	64.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9856	98.56%

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	99.42%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.76%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.54%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.30%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.85%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.37%	91.49%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.74%	94.08%
CHEMBL5028	O14672	ADAM10	89.72%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.26%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.95%	92.62%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	87.16%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.33%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.90%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.57%	94.62%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.32%	89.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.77%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.41%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.33%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.88%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.74%	83.82%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.76%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.14%	83.00%

Plants that contains it

• Cynanchum wilfordii

Cross-Links

• PubChem: 163050107
• LOTUS: LTS0138916
• wikiData: Q104990997