16-hydroxy-N-[2-[5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide

Details

• Internal ID: 883f7863-98a0-468c-8c61-9125dbea5477
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 16-hydroxy-N-[2-[5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadec-9-enamide
• SMILES (Canonical): CCC(CCCCCC=CCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): CCC(CCCCCC=CCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C40H64N2O13/c1-2-26(44)15-13-11-9-7-5-3-4-6-8-10-12-14-16-32(45)41-20-19-25-22-42-29-18-17-27(21-28(25)29)53-40-38(51)36(49)34(47)31(55-40)24-52-39-37(50)35(48)33(46)30(23-43)54-39/h3,5,17-18,21-22,26,30-31,33-40,42-44,46-51H,2,4,6-16,19-20,23-24H2,1H3,(H,41,45)
• InChI Key: QTLFEZSFVNPLQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₄N₂O₁₃
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.44084010 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9144	91.44%
Caco-2	-	0.8718	87.18%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6300	63.00%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8503	85.03%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9676	96.76%
P-glycoprotein inhibitior	+	0.7226	72.26%
P-glycoprotein substrate	+	0.6938	69.38%
CYP3A4 substrate	+	0.6986	69.86%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8470	84.70%
CYP3A4 inhibition	-	0.7403	74.03%
CYP2C9 inhibition	-	0.8731	87.31%
CYP2C19 inhibition	-	0.7882	78.82%
CYP2D6 inhibition	-	0.7789	77.89%
CYP1A2 inhibition	-	0.7262	72.62%
CYP2C8 inhibition	+	0.6495	64.95%
CYP inhibitory promiscuity	-	0.5527	55.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6166	61.66%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9136	91.36%
Skin irritation	-	0.7577	75.77%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7960	79.60%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8624	86.24%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.9128	91.28%
Acute Oral Toxicity (c)	III	0.6658	66.58%
Estrogen receptor binding	+	0.8014	80.14%
Androgen receptor binding	-	0.5331	53.31%
Thyroid receptor binding	-	0.5298	52.98%
Glucocorticoid receptor binding	+	0.5943	59.43%
Aromatase binding	+	0.6296	62.96%
PPAR gamma	+	0.6957	69.57%
Honey bee toxicity	-	0.7729	77.29%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5445	54.45%
Fish aquatic toxicity	+	0.8358	83.58%

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	99.89%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.20%	99.17%
CHEMBL2581	P07339	Cathepsin D	98.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.53%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	98.07%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	95.81%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	93.91%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.60%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.39%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.66%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	91.13%	93.18%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.30%	94.00%
CHEMBL1914	P06276	Butyrylcholinesterase	90.13%	95.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.41%	89.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.04%	92.88%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.81%	94.80%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.58%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	86.52%	90.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.34%	92.32%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.02%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.92%	99.23%
CHEMBL2535	P11166	Glucose transporter	82.90%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.71%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.80%	96.90%
CHEMBL255	P29275	Adenosine A2b receptor	80.57%	98.59%
CHEMBL1781	P11387	DNA topoisomerase I	80.23%	97.00%

Plants that contains it

• Withania somnifera

Cross-Links

• PubChem: 72764833
• LOTUS: LTS0093901
• wikiData: Q105227783