Myrsinionoside D

Details

• Internal ID: fef321b7-3535-40cd-86b9-f19221541108
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CC(CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)O
• InChI: InChI=1S/C19H36O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h10-18,20-24H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+,17-,18-/m1/s1
• InChI Key: IOICPLCBYINMDA-XEDNMXAHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₇
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.24610348 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• CHEMBL3608835

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6037	60.37%
Caco-2	-	0.7763	77.63%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8163	81.63%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.8537	85.37%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6042	60.42%
BSEP inhibitior	-	0.9423	94.23%
P-glycoprotein inhibitior	-	0.8572	85.72%
P-glycoprotein substrate	-	0.7262	72.62%
CYP3A4 substrate	+	0.6245	62.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8379	83.79%
CYP3A4 inhibition	-	0.8421	84.21%
CYP2C9 inhibition	-	0.8099	80.99%
CYP2C19 inhibition	-	0.8905	89.05%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.8899	88.99%
CYP2C8 inhibition	-	0.8266	82.66%
CYP inhibitory promiscuity	-	0.9641	96.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7430	74.30%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9466	94.66%
Skin irritation	-	0.7594	75.94%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3956	39.56%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7624	76.24%
skin sensitisation	-	0.8856	88.56%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6482	64.82%
Acute Oral Toxicity (c)	III	0.5801	58.01%
Estrogen receptor binding	-	0.6101	61.01%
Androgen receptor binding	-	0.5748	57.48%
Thyroid receptor binding	+	0.7150	71.50%
Glucocorticoid receptor binding	-	0.5186	51.86%
Aromatase binding	+	0.6298	62.98%
PPAR gamma	+	0.5315	53.15%
Honey bee toxicity	-	0.7041	70.41%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8026	80.26%

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	98.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.37%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.48%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.87%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	89.68%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.36%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.59%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.59%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.55%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	83.12%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.57%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.39%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.06%	96.21%

Plants that contains it

• Adenopeltis serrata
• Bituminaria bituminosa
• Centaurea seridis
• Chrozophora tinctoria
• Cneorum pulverulentum
• Dalbergia stipulacea
• Delphinium ajacis
• Elaeagnus commutata
• Eucalyptus flocktoniae
• Flindersia brayleyana
• Heracleum sphondylium
• Jungermannia obovata
• Kummerowia striata
• Mascarenhasia arborescens
• Meconopsis napaulensis
• Merremia umbellata
• Miliusa balansae
• Millettia conraui
• Myrsine seguinii
• Palafoxia rosea
• Pedicularis condensata
• Perityle vaseyi
• Phoebe formosana
• Piloselloides hirsuta
• Plectranthus garckeanus
• Porella swartziana
• Quercus mongolica
• Rheum webbianum
• Salacia chinensis
• Salvia coulteri
• Satureja cuneifolia
• Sedum sarmentosum
• Senecio flavus
• Sida cordifolia
• Solanum sisymbriifolium
• Thymbra spicata
• Turraeanthus mannii

Cross-Links

• PubChem: 10384912
• NPASS: NPC308489
• LOTUS: LTS0269700
• wikiData: Q104401627