Myrseguinoside A

Details

• Internal ID: 2295c937-0bf9-4291-9ae3-941d412886be
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1=CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)(C)O
• SMILES (Isomeric): CC1=CC[C@@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)(C)O
• InChI: InChI=1S/C16H28O7/c1-8-4-5-9(16(2,3)21)6-10(8)22-15-14(20)13(19)12(18)11(7-17)23-15/h4,9-15,17-21H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,14+,15+/m0/s1
• InChI Key: VYYNNEOKRSPXHE-CJJZWMLWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₇
• Molecular Weight: 332.39 g/mol
• Exact Mass: 332.18350323 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.70
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5180	51.80%
Caco-2	-	0.8220	82.20%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8305	83.05%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8925	89.25%
OATP1B3 inhibitior	+	0.9053	90.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9333	93.33%
P-glycoprotein inhibitior	-	0.8527	85.27%
P-glycoprotein substrate	-	0.8736	87.36%
CYP3A4 substrate	+	0.5401	54.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.9733	97.33%
CYP2C9 inhibition	-	0.8130	81.30%
CYP2C19 inhibition	-	0.8117	81.17%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	-	0.8512	85.12%
CYP2C8 inhibition	-	0.7171	71.71%
CYP inhibitory promiscuity	-	0.7808	78.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7309	73.09%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9792	97.92%
Skin irritation	-	0.8096	80.96%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4285	42.85%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6052	60.52%
skin sensitisation	-	0.8224	82.24%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6778	67.78%
Acute Oral Toxicity (c)	III	0.5856	58.56%
Estrogen receptor binding	+	0.5964	59.64%
Androgen receptor binding	-	0.6725	67.25%
Thyroid receptor binding	+	0.5671	56.71%
Glucocorticoid receptor binding	+	0.5874	58.74%
Aromatase binding	-	0.6087	60.87%
PPAR gamma	+	0.6496	64.96%
Honey bee toxicity	-	0.8133	81.33%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8475	84.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.59%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.87%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.09%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.27%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.75%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.74%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.27%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.15%	99.17%

Plants that contains it

• Myrsine seguinii

Cross-Links

• PubChem: 54671456
• LOTUS: LTS0140309
• wikiData: Q105299559