13-Ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione

Details

• Internal ID: a14eaf61-6c6c-4670-b8b5-64a35501a11d
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 13-ethyl-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.6.0.02,7.012,16]hexadecane-5,14-dione
• InChI: InChI=1S/C20H30O4/c1-6-11-14-15(23-17(11)22)16-19(4)9-8-13(21)18(2,3)12(19)7-10-20(16,5)24-14/h11-12,14-16H,6-10H2,1-5H3
• InChI Key: JNUVXMXKQPURQN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.7645	76.45%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7063	70.63%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.4793	47.93%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8382	83.82%
CYP3A4 substrate	+	0.5684	56.84%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.6992	69.92%
CYP2C9 inhibition	-	0.8610	86.10%
CYP2C19 inhibition	-	0.7712	77.12%
CYP2D6 inhibition	-	0.9588	95.88%
CYP1A2 inhibition	-	0.8707	87.07%
CYP2C8 inhibition	-	0.8033	80.33%
CYP inhibitory promiscuity	-	0.9232	92.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5953	59.53%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8777	87.77%
Skin irritation	-	0.6076	60.76%
Skin corrosion	-	0.7678	76.78%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6513	65.13%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5024	50.24%
skin sensitisation	-	0.8411	84.11%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5305	53.05%
Acute Oral Toxicity (c)	III	0.6614	66.14%
Estrogen receptor binding	+	0.8594	85.94%
Androgen receptor binding	+	0.5817	58.17%
Thyroid receptor binding	+	0.6145	61.45%
Glucocorticoid receptor binding	+	0.7941	79.41%
Aromatase binding	-	0.5649	56.49%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8020	80.20%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	94.16%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.35%	85.30%
CHEMBL230	P35354	Cyclooxygenase-2	89.61%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.36%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.20%	91.11%
CHEMBL4072	P07858	Cathepsin B	87.24%	93.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.91%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	82.18%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	81.83%	95.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.38%	92.62%

Plants that contains it

• Symphyogyna brasiliensis

Cross-Links

• PubChem: 162847264
• LOTUS: LTS0010507
• wikiData: Q105132144