Lavandulyl 1-O-arabinopyranosyl-1-6-glucopyranoside

Details

• Internal ID: 1cd72c00-5822-4074-a6c0-a15fe5b1b240
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCC(COC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C(=C)C)C
• SMILES (Isomeric): CC(=CCC(COC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C(=C)C)C
• InChI: InChI=1S/C21H36O10/c1-10(2)5-6-12(11(3)4)7-28-21-19(27)17(25)16(24)14(31-21)9-30-20-18(26)15(23)13(22)8-29-20/h5,12-27H,3,6-9H2,1-2,4H3
• InChI Key: XOSSHORSTHFGFX-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₁₀
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.23084734 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.19
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

• Lavandulyl 1-O-arabinopyranosyl-1-6-glucopyranoside
• AKOS040752251

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6344	63.44%
Caco-2	-	0.8096	80.96%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7647	76.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6979	69.79%
P-glycoprotein inhibitior	-	0.7713	77.13%
P-glycoprotein substrate	-	0.7835	78.35%
CYP3A4 substrate	+	0.5902	59.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8327	83.27%
CYP3A4 inhibition	-	0.9437	94.37%
CYP2C9 inhibition	-	0.8779	87.79%
CYP2C19 inhibition	-	0.8313	83.13%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	-	0.8894	88.94%
CYP2C8 inhibition	-	0.8053	80.53%
CYP inhibitory promiscuity	-	0.9173	91.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7454	74.54%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9565	95.65%
Skin irritation	-	0.7926	79.26%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6730	67.30%
Micronuclear	-	0.7826	78.26%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.8192	81.92%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8618	86.18%
Acute Oral Toxicity (c)	III	0.6379	63.79%
Estrogen receptor binding	+	0.5506	55.06%
Androgen receptor binding	-	0.7112	71.12%
Thyroid receptor binding	+	0.5651	56.51%
Glucocorticoid receptor binding	-	0.5187	51.87%
Aromatase binding	+	0.6656	66.56%
PPAR gamma	+	0.7158	71.58%
Honey bee toxicity	-	0.7143	71.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	+	0.9076	90.76%

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	97.29%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.94%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.26%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.39%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.20%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.07%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.86%	97.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.78%	96.61%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.68%	95.64%

Plants that contains it

• Hovenia dulcis

Cross-Links

• PubChem: 73753502
• LOTUS: LTS0231731
• wikiData: Q105337904