[3-(Hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate

Details

• Internal ID: 99d5c005-fec7-44a8-940a-29a4e8539b80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate
• InChI: InChI=1S/C18H26O7/c1-5-14(21)24-13-8-12(9-20)16(22)17(15(13)10(2)3)25-18(23)11(4)6-7-19/h6,8,10,13,15,17,19-20H,5,7,9H2,1-4H3
• InChI Key: HJENJZRLGIJPNL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₇
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.16785316 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	+	0.6467	64.67%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8902	89.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8854	88.54%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7266	72.66%
P-glycoprotein inhibitior	-	0.5536	55.36%
P-glycoprotein substrate	-	0.6902	69.02%
CYP3A4 substrate	+	0.5522	55.22%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.9071	90.71%
CYP3A4 inhibition	-	0.9060	90.60%
CYP2C9 inhibition	-	0.7580	75.80%
CYP2C19 inhibition	-	0.7394	73.94%
CYP2D6 inhibition	-	0.7877	78.77%
CYP1A2 inhibition	-	0.8169	81.69%
CYP2C8 inhibition	-	0.8444	84.44%
CYP inhibitory promiscuity	-	0.8955	89.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7333	73.33%
Carcinogenicity (trinary)	Non-required	0.6889	68.89%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.8941	89.41%
Skin irritation	-	0.7693	76.93%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3954	39.54%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.5979	59.79%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.8135	81.35%
Acute Oral Toxicity (c)	III	0.5391	53.91%
Estrogen receptor binding	-	0.4867	48.67%
Androgen receptor binding	-	0.6781	67.81%
Thyroid receptor binding	-	0.6204	62.04%
Glucocorticoid receptor binding	+	0.5462	54.62%
Aromatase binding	-	0.5410	54.10%
PPAR gamma	-	0.4865	48.65%
Honey bee toxicity	-	0.8537	85.37%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9239	92.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.84%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.37%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.04%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.79%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.89%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%

Plants that contains it

• Sphaeranthus confertifolius

Cross-Links

• PubChem: 163010858
• LOTUS: LTS0256457
• wikiData: Q105029189