[9-[5-Carbamoyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] acetate

Details

• Internal ID: 2e7e1f12-7342-47b3-919a-cec488ce34f6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides
• IUPAC Name: [9-[5-carbamoyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] acetate
• SMILES (Canonical): CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C)C5C(C(C(C(O5)CO)OC(=O)N)O)O)C)OC)(NC(=O)O2)O
• SMILES (Isomeric): CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C)C5C(C(C(C(O5)CO)OC(=O)N)O)O)C)OC)(NC(=O)O2)O
• InChI: InChI=1S/C36H48ClN3O15/c1-16-8-7-9-24(50-6)36(48)14-22(53-34(47)39-36)17(2)31-35(4,55-31)25(51-18(3)42)13-26(43)40(20-11-19(10-16)12-21(49-5)27(20)37)32-29(45)28(44)30(54-33(38)46)23(15-41)52-32/h7-9,11-12,17,22-25,28-32,41,44-45,48H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)
• InChI Key: BESFOVJZYFNUQE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈ClN₃O₁₅
• Molecular Weight: 798.20 g/mol
• Exact Mass: 797.2773955 g/mol
• Topological Polar Surface Area (TPSA): 258.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 15
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8515	85.15%
Caco-2	-	0.8596	85.96%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5664	56.64%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.8302	83.02%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9588	95.88%
P-glycoprotein inhibitior	+	0.7709	77.09%
P-glycoprotein substrate	+	0.7831	78.31%
CYP3A4 substrate	+	0.7392	73.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.8235	82.35%
CYP2C9 inhibition	-	0.7939	79.39%
CYP2C19 inhibition	-	0.7909	79.09%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	-	0.8309	83.09%
CYP2C8 inhibition	+	0.7043	70.43%
CYP inhibitory promiscuity	-	0.9146	91.46%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4601	46.01%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9157	91.57%
Skin irritation	-	0.7639	76.39%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4230	42.30%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.8315	83.15%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4566	45.66%
Acute Oral Toxicity (c)	III	0.5949	59.49%
Estrogen receptor binding	+	0.8214	82.14%
Androgen receptor binding	+	0.7218	72.18%
Thyroid receptor binding	+	0.6063	60.63%
Glucocorticoid receptor binding	+	0.7844	78.44%
Aromatase binding	+	0.6504	65.04%
PPAR gamma	+	0.8015	80.15%
Honey bee toxicity	-	0.6086	60.86%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9701	97.01%

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	99.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.30%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.75%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	96.83%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.68%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	96.37%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.93%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.04%	95.56%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	92.54%	97.88%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.12%	94.00%
CHEMBL261	P00915	Carbonic anhydrase I	92.05%	96.76%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.94%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	90.00%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	88.57%	83.82%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.67%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.12%	91.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.75%	89.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.82%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.60%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.16%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.25%	93.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.23%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	81.22%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.72%	95.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.62%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.61%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162950109
• LOTUS: LTS0146863
• wikiData: Q103816689