[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: c957a702-15d9-4dba-a2a7-33fe13ee2555
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C3(CCC(CC3CCC24C5(O4)CCC(C5(C1OC(=O)C(=CC)C)C)C(=O)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C
• InChI: InChI=1S/C51H78O19/c1-12-23(3)44(58)66-41-42-48(8)17-15-29(20-28(48)14-18-50(42)51(70-50)19-16-30(25(5)53)49(51,9)43(41)69-45(59)24(4)13-2)64-33-21-31(60-10)38(26(6)62-33)67-47-37(57)40(61-11)39(27(7)63-47)68-46-36(56)35(55)34(54)32(22-52)65-46/h12-13,26-43,46-47,52,54-57H,14-22H2,1-11H3/b23-12+,24-13+/t26-,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,46+,47+,48+,49+,50+,51-/m1/s1
• InChI Key: JDMTZOJCBRPKNH-GIJSANPGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₈O₁₉
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.51373025 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 19
• H-Bond Donor: 5
• Rotatable Bonds: 14

Synonyms

• 107424-13-5
• [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate
• ((1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-((2R,4R,5R,6R)-5-((2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-7,11-dimethyl-8-((E)-2-methylbut-2-enoyl)oxy-2-oxapentacyclo(8.8.0.01,3.03,7.011,16)octadecan-9-yl) (E)-2-methylbut-2-enoate
• RefChem:187822
• (1S,3R,6R,7R,8S,9R,10R,11R,14S,16S)-6-Acetyl-14-(((2R,4R,5S,6R)-5-(((2R,3S,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-(((2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-4-methoxy-6-methyloxan-2-yl)oxy)-7,11-dimethyl-8-(((2E)-2-methylbut-2-enoyl)oxy)-2-oxapentacyclo(8.8.0.0,.0,.0,)octadecan-9-yl (2E)-2-methylbut-2-enoic acid
• (1S,3R,6R,7R,8S,9R,10R,11R,14S,16S)-6-Acetyl-14-{[(2R,4R,5S,6R)-5-{[(2R,3S,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxapentacyclo[8.8.0.0,.0,.0,]octadecan-9-yl (2E)-2-methylbut-2-enoic acid
• HY-N13122

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7377	73.77%
Caco-2	-	0.8681	86.81%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7463	74.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8232	82.32%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6803	68.03%
BSEP inhibitior	+	0.9736	97.36%
P-glycoprotein inhibitior	+	0.7505	75.05%
P-glycoprotein substrate	+	0.6567	65.67%
CYP3A4 substrate	+	0.7457	74.57%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8889	88.89%
CYP3A4 inhibition	-	0.9109	91.09%
CYP2C9 inhibition	-	0.7828	78.28%
CYP2C19 inhibition	-	0.8771	87.71%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.8397	83.97%
CYP2C8 inhibition	+	0.6491	64.91%
CYP inhibitory promiscuity	-	0.9347	93.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6952	69.52%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9025	90.25%
Skin irritation	-	0.6059	60.59%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.6302	63.02%
Human Ether-a-go-go-Related Gene inhibition	+	0.7914	79.14%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.7098	70.98%
skin sensitisation	-	0.8972	89.72%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5478	54.78%
Acute Oral Toxicity (c)	I	0.5715	57.15%
Estrogen receptor binding	+	0.7985	79.85%
Androgen receptor binding	+	0.7451	74.51%
Thyroid receptor binding	+	0.6092	60.92%
Glucocorticoid receptor binding	+	0.7818	78.18%
Aromatase binding	+	0.6483	64.83%
PPAR gamma	+	0.7982	79.82%
Honey bee toxicity	-	0.6055	60.55%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9506	95.06%

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	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.65%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.54%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.73%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.53%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.91%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.82%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	89.41%	92.98%
CHEMBL1937	Q92769	Histone deacetylase 2	89.20%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	87.73%	91.19%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.73%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.77%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.50%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	86.15%	92.50%
CHEMBL325	Q13547	Histone deacetylase 1	86.06%	95.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.87%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.64%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.26%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.75%	92.94%
CHEMBL2581	P07339	Cathepsin D	84.15%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.93%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.84%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.66%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.80%	94.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.58%	97.50%

Plants that contains it

• Gongronemopsis tenacissima

Cross-Links

• PubChem: 102186879
• LOTUS: LTS0091660
• wikiData: Q104399256