[5-Hydroxy-3-(3-hydroxyprop-1-en-2-yl)-6,9,9-trimethyl-4-oxo-2-oxatricyclo[5.3.0.01,3]decan-10-yl] 2-hydroxy-2-methylpropanoate

Details

• Internal ID: 2797ab52-9b81-4bb3-96ba-891641fe80be
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [5-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-6,9,9-trimethyl-4-oxo-2-oxatricyclo[5.3.0.01,3]decan-10-yl] 2-hydroxy-2-methylpropanoate
• InChI: InChI=1S/C19H28O7/c1-9(8-20)18-13(22)12(21)10(2)11-7-16(3,4)14(19(11,18)26-18)25-15(23)17(5,6)24/h10-12,14,20-21,24H,1,7-8H2,2-6H3
• InChI Key: YAAFSBWDFJTVPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₇
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.18350323 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9563	95.63%
Caco-2	-	0.5940	59.40%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6249	62.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8458	84.58%
OATP1B3 inhibitior	+	0.9128	91.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8445	84.45%
P-glycoprotein inhibitior	-	0.7039	70.39%
P-glycoprotein substrate	-	0.6682	66.82%
CYP3A4 substrate	+	0.6553	65.53%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	-	0.7985	79.85%
CYP2C9 inhibition	-	0.7102	71.02%
CYP2C19 inhibition	-	0.7879	78.79%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	-	0.7427	74.27%
CYP2C8 inhibition	-	0.7437	74.37%
CYP inhibitory promiscuity	-	0.7495	74.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6438	64.38%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.9307	93.07%
Skin irritation	-	0.6422	64.22%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6671	66.71%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5848	58.48%
skin sensitisation	-	0.7212	72.12%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.8747	87.47%
Acute Oral Toxicity (c)	III	0.3743	37.43%
Estrogen receptor binding	+	0.8213	82.13%
Androgen receptor binding	+	0.6834	68.34%
Thyroid receptor binding	+	0.6281	62.81%
Glucocorticoid receptor binding	+	0.6345	63.45%
Aromatase binding	+	0.6028	60.28%
PPAR gamma	-	0.5481	54.81%
Honey bee toxicity	-	0.8102	81.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9864	98.64%

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	96.81%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.16%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	88.11%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.60%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.01%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.19%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.95%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.72%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162821694
• LOTUS: LTS0250690
• wikiData: Q104201501