(1S,3R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.0^{1,3.0^{4,8.0^{11,16]octadeca-4,8-dien-6-one

Details

• Internal ID: d32beba1-a31e-4fc1-beed-fb6c32c991e7
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one
• InChI: InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3
• InChI Key: OYXDHOVYZKWSRM-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8363	83.63%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6912	69.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.9806	98.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.6070	60.70%
P-glycoprotein inhibitior	-	0.5257	52.57%
P-glycoprotein substrate	-	0.8921	89.21%
CYP3A4 substrate	+	0.6254	62.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8715	87.15%
CYP3A4 inhibition	-	0.8500	85.00%
CYP2C9 inhibition	-	0.7989	79.89%
CYP2C19 inhibition	-	0.7134	71.34%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	+	0.5646	56.46%
CYP2C8 inhibition	-	0.5578	55.78%
CYP inhibitory promiscuity	-	0.8439	84.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4990	49.90%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9300	93.00%
Skin irritation	-	0.5500	55.00%
Skin corrosion	-	0.9039	90.39%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7447	74.47%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5174	51.74%
skin sensitisation	-	0.6261	62.61%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6247	62.47%
Acute Oral Toxicity (c)	III	0.5154	51.54%
Estrogen receptor binding	+	0.7977	79.77%
Androgen receptor binding	+	0.6298	62.98%
Thyroid receptor binding	+	0.7834	78.34%
Glucocorticoid receptor binding	+	0.8024	80.24%
Aromatase binding	+	0.5756	57.56%
PPAR gamma	+	0.7988	79.88%
Honey bee toxicity	-	0.8525	85.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	94.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.68%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.21%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.27%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.70%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.67%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.79%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.91%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	83.85%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.41%	93.04%
CHEMBL5028	O14672	ADAM10	80.14%	97.50%

Plants that contains it

• Euphorbia fischeriana

Cross-Links

• PubChem: 4309993
• LOTUS: LTS0018561
• wikiData: Q105203595