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

Details

• Internal ID: a1c4a89d-13c7-4dac-8fab-3a3578fb6cf1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CCC5(C6C7COC6(OC5(C4CC=C3C2)O7)C)C)COC(=O)C)OC)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC)OC
• SMILES (Isomeric): CC1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H]6[C@H]7CO[C@@]6(O[C@]5([C@@H]4CC=C3C2)O7)C)C)COC(=O)C)OC)O[C@H]8C[C@H]([C@@H](C(O8)C)O[C@H]9C[C@H]([C@@H](C(O9)C)O[C@H]1C([C@H]([C@@H](C(O1)C)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O)OC)O)OC)OC
• InChI: InChI=1S/C57H90O24/c1-25-46(34(64-8)19-39(70-25)74-31-14-17-56(24-68-29(5)59)30(18-31)12-13-33-32(56)15-16-54(6)51-38-23-69-55(51,7)81-57(33,54)80-38)76-40-20-35(65-9)47(26(2)71-40)77-41-21-36(66-10)48(27(3)72-41)78-53-45(63)50(67-11)49(28(4)73-53)79-52-44(62)43(61)42(60)37(22-58)75-52/h12,25-28,31-53,58,60-63H,13-24H2,1-11H3/t25?,26?,27?,28?,31-,32-,33+,34+,35+,36+,37?,38+,39-,40-,41-,42+,43-,44?,45?,46+,47+,48+,49+,50+,51-,52-,53-,54+,55+,56+,57-/m0/s1
• InChI Key: QCOCYAQJPFXXLG-FJYJEZKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₀O₂₄
• Molecular Weight: 1159.30 g/mol
• Exact Mass: 1158.58220373 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 24
• H-Bond Donor: 5
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7972	79.72%
Caco-2	-	0.8676	86.76%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7889	78.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8193	81.93%
OATP1B3 inhibitior	+	0.8861	88.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9754	97.54%
P-glycoprotein inhibitior	+	0.7487	74.87%
P-glycoprotein substrate	+	0.7085	70.85%
CYP3A4 substrate	+	0.7440	74.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8796	87.96%
CYP3A4 inhibition	-	0.9638	96.38%
CYP2C9 inhibition	-	0.8817	88.17%
CYP2C19 inhibition	-	0.8702	87.02%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8750	87.50%
CYP2C8 inhibition	+	0.7714	77.14%
CYP inhibitory promiscuity	-	0.9229	92.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5644	56.44%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.5959	59.59%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8137	81.37%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7819	78.19%
skin sensitisation	-	0.9085	90.85%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8423	84.23%
Acute Oral Toxicity (c)	III	0.4090	40.90%
Estrogen receptor binding	+	0.8219	82.19%
Androgen receptor binding	+	0.7592	75.92%
Thyroid receptor binding	+	0.6096	60.96%
Glucocorticoid receptor binding	+	0.8131	81.31%
Aromatase binding	+	0.6884	68.84%
PPAR gamma	+	0.8444	84.44%
Honey bee toxicity	-	0.6081	60.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9357	93.57%

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	99.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.17%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.30%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.97%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.78%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.70%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.26%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.25%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.10%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.73%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.03%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	85.86%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.44%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.26%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	84.54%	95.93%
CHEMBL5028	O14672	ADAM10	84.15%	97.50%
CHEMBL2581	P07339	Cathepsin D	84.10%	98.95%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.72%	91.65%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.67%	95.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.65%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.63%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	80.67%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162965115
• LOTUS: LTS0219403
• wikiData: Q105218383