2-[4-methyl-8-methylidene-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl]prop-2-enoic acid

Details

• Internal ID: 002e9ccf-39c5-4cae-8fd6-11ccd35124ba
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[4-methyl-8-methylidene-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl]prop-2-enoic acid
• InChI: InChI=1S/C21H32O8/c1-9-4-5-14(28-21-19(25)18(24)17(23)15(8-22)29-21)16-10(2)6-12(7-13(9)16)11(3)20(26)27/h10,12-19,21-25H,1,3-8H2,2H3,(H,26,27)
• InChI Key: ZBLQOEZPBPYJFU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₈
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.20971797 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.44
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5851	58.51%
Caco-2	-	0.7562	75.62%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7489	74.89%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6440	64.40%
P-glycoprotein inhibitior	-	0.7889	78.89%
P-glycoprotein substrate	-	0.8247	82.47%
CYP3A4 substrate	+	0.6299	62.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.8137	81.37%
CYP2C9 inhibition	-	0.8866	88.66%
CYP2C19 inhibition	-	0.7612	76.12%
CYP2D6 inhibition	-	0.8937	89.37%
CYP1A2 inhibition	-	0.6830	68.30%
CYP2C8 inhibition	-	0.6080	60.80%
CYP inhibitory promiscuity	-	0.8386	83.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7480	74.80%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9591	95.91%
Skin irritation	-	0.7258	72.58%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	-	0.6353	63.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.3624	36.24%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7694	76.94%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6307	63.07%
Acute Oral Toxicity (c)	III	0.6046	60.46%
Estrogen receptor binding	+	0.6571	65.71%
Androgen receptor binding	+	0.5706	57.06%
Thyroid receptor binding	+	0.5417	54.17%
Glucocorticoid receptor binding	-	0.4699	46.99%
Aromatase binding	+	0.5687	56.87%
PPAR gamma	+	0.6236	62.36%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9558	95.58%

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	95.70%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.01%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.05%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.48%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.25%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	85.27%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.11%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.89%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.86%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.27%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14355795
• LOTUS: LTS0062983
• wikiData: Q105370702