[(1R,2Z,8S,10S,11S)-10-hydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] hexanoate

Details

• Internal ID: 824fb970-339c-48a4-9441-19ceaf6783c5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(1R,2Z,8S,10S,11S)-10-hydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] hexanoate
• InChI: InChI=1S/C21H30O7/c1-4-5-6-7-17(23)26-15-11-21(3,25)16-8-9-20(2,28-16)10-14-18(15)13(12-22)19(24)27-14/h10,15-16,22,25H,4-9,11-12H2,1-3H3/b14-10-/t15-,16-,20+,21-/m0/s1
• InChI Key: MGPYQXSGMJBBSY-BMJCVGROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₇
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.19915329 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.6033	60.33%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7961	79.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6364	63.64%
BSEP inhibitior	+	0.7235	72.35%
P-glycoprotein inhibitior	-	0.5818	58.18%
P-glycoprotein substrate	-	0.5201	52.01%
CYP3A4 substrate	+	0.6629	66.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8927	89.27%
CYP3A4 inhibition	+	0.8134	81.34%
CYP2C9 inhibition	-	0.6686	66.86%
CYP2C19 inhibition	-	0.8500	85.00%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.7460	74.60%
CYP2C8 inhibition	+	0.5912	59.12%
CYP inhibitory promiscuity	-	0.9005	90.05%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.5577	55.77%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8998	89.98%
Skin irritation	+	0.6815	68.15%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5693	56.93%
skin sensitisation	-	0.9370	93.70%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4830	48.30%
Acute Oral Toxicity (c)	III	0.4815	48.15%
Estrogen receptor binding	+	0.5414	54.14%
Androgen receptor binding	+	0.6389	63.89%
Thyroid receptor binding	+	0.5415	54.15%
Glucocorticoid receptor binding	+	0.8192	81.92%
Aromatase binding	+	0.6485	64.85%
PPAR gamma	+	0.6065	60.65%
Honey bee toxicity	-	0.8934	89.34%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5604	56.04%
Fish aquatic toxicity	+	0.9653	96.53%

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	98.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.03%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.49%	82.69%
CHEMBL230	P35354	Cyclooxygenase-2	93.39%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.43%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.47%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.40%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	88.26%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.65%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.49%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.91%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.67%	91.81%
CHEMBL2996	Q05655	Protein kinase C delta	84.16%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.88%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.15%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.52%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.98%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.95%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.35%	97.14%

Plants that contains it

• Lessingianthus compactiflorus

Cross-Links

• PubChem: 163189162
• LOTUS: LTS0244193
• wikiData: Q105163491