2-[(8,19-Dibutyl-4,15-dichloro-21,24,26-trihydroxy-2,13-dimethoxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 660a7da0-8c37-4a96-bf9d-d36ccf3d4ac5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[(8,19-dibutyl-4,15-dichloro-21,24,26-trihydroxy-2,13-dimethoxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C42H64Cl2O11/c1-5-7-11-24-13-9-15-29(44)22-34(53-4)27-19-32(48)38(35(20-27)54-42-41(51)40(50)39(49)36(23-45)55-42)25(12-8-6-2)14-10-16-28(43)21-33(52-3)26-17-30(46)37(24)31(47)18-26/h17-20,24-25,28-29,33-34,36,39-42,45-51H,5-16,21-23H2,1-4H3
• InChI Key: QSSPVYZUPDQNSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄Cl₂O₁₁
• Molecular Weight: 815.90 g/mol
• Exact Mass: 814.3825682 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 7.95
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7451	74.51%
Caco-2	-	0.8515	85.15%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6878	68.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8475	84.75%
OATP1B3 inhibitior	+	0.8891	88.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8711	87.11%
P-glycoprotein inhibitior	+	0.7118	71.18%
P-glycoprotein substrate	-	0.5354	53.54%
CYP3A4 substrate	+	0.6550	65.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8256	82.56%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	-	0.7281	72.81%
CYP2C19 inhibition	-	0.7311	73.11%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	-	0.7006	70.06%
CYP2C8 inhibition	+	0.7625	76.25%
CYP inhibitory promiscuity	-	0.7668	76.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8049	80.49%
Carcinogenicity (trinary)	Non-required	0.7124	71.24%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9140	91.40%
Skin irritation	-	0.7923	79.23%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.6782	67.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.8610	86.10%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.7341	73.41%
skin sensitisation	-	0.8688	86.88%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6140	61.40%
Acute Oral Toxicity (c)	III	0.5278	52.78%
Estrogen receptor binding	+	0.7806	78.06%
Androgen receptor binding	+	0.6735	67.35%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6394	63.94%
Aromatase binding	+	0.5548	55.48%
PPAR gamma	+	0.6940	69.40%
Honey bee toxicity	-	0.7984	79.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5668	56.68%
Fish aquatic toxicity	+	0.9887	98.87%

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	99.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.46%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.34%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.95%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.06%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.67%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.72%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.32%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.99%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	89.21%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.58%	96.21%
CHEMBL1951	P21397	Monoamine oxidase A	88.03%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.65%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	86.57%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.56%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.86%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.84%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.55%	89.62%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.05%	94.55%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.34%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.31%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.30%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.66%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	80.46%	97.79%

Plants that contains it

• Ocotea corymbosa

Cross-Links

• PubChem: 14841687
• LOTUS: LTS0001695
• wikiData: Q103817041