Aquilarisinin

Details

• Internal ID: 9812938c-4e69-4f8a-b1a0-71f1970a08d3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC(=C3C(=O)C4=CC=C(C=C4)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC(=C3C(=O)C4=CC=C(C=C4)O)O)O)CO)O)O)O
• InChI: InChI=1S/C25H30O14/c1-9-17(30)19(32)21(34)24(36-9)39-23-15(8-26)38-25(22(35)20(23)33)37-14-7-12(28)6-13(29)16(14)18(31)10-2-4-11(27)5-3-10/h2-7,9,15,17,19-30,32-35H,8H2,1H3/t9-,15+,17-,19+,20+,21+,22+,23+,24-,25+/m0/s1
• InChI Key: YMHIRYPMSJBRLU-LCYNERNBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₁₄
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.16355563 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.94
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7692	76.92%
Caco-2	-	0.9138	91.38%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7481	74.81%
OATP2B1 inhibitior	-	0.7070	70.70%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6190	61.90%
P-glycoprotein inhibitior	-	0.7161	71.61%
P-glycoprotein substrate	-	0.6373	63.73%
CYP3A4 substrate	+	0.5969	59.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	-	0.8432	84.32%
CYP2C9 inhibition	-	0.8587	85.87%
CYP2C19 inhibition	-	0.9292	92.92%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.9187	91.87%
CYP2C8 inhibition	+	0.6685	66.85%
CYP inhibitory promiscuity	-	0.6409	64.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7331	73.31%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8924	89.24%
Skin irritation	-	0.8374	83.74%
Skin corrosion	-	0.9622	96.22%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4645	46.45%
Micronuclear	+	0.5533	55.33%
Hepatotoxicity	-	0.8199	81.99%
skin sensitisation	-	0.8693	86.93%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7891	78.91%
Acute Oral Toxicity (c)	III	0.7889	78.89%
Estrogen receptor binding	+	0.7589	75.89%
Androgen receptor binding	+	0.5402	54.02%
Thyroid receptor binding	+	0.5983	59.83%
Glucocorticoid receptor binding	+	0.5924	59.24%
Aromatase binding	+	0.6380	63.80%
PPAR gamma	+	0.7204	72.04%
Honey bee toxicity	-	0.7902	79.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7412	74.12%

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	96.99%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.42%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL3194	P02766	Transthyretin	93.22%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.13%	89.00%
CHEMBL4208	P20618	Proteasome component C5	92.76%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.99%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.48%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	86.44%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.02%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.42%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.14%	85.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.31%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.52%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%

Plants that contains it

• Aquilaria sinensis

Cross-Links

• PubChem: 101784424
• NPASS: NPC263724