(1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one

Details

• Internal ID: 4836196a-c4f9-4586-b3fc-6cfc907b7dfd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,8Z,13R,17R)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one
• InChI: InChI=1S/C20H26O2/c1-13-6-5-9-20(4)17(14(2)7-8-19(20)21)11-16-15(3)12-22-18(16)10-13/h7-8,10,12,14,17H,5-6,9,11H2,1-4H3/b13-10-/t14-,17+,20-/m1/s1
• InChI Key: LHJBKKIYSPMWTO-RXXGLDPESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₂
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.193280068 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.12
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.8849	88.49%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5045	50.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8472	84.72%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8693	86.93%
P-glycoprotein inhibitior	-	0.5871	58.71%
P-glycoprotein substrate	-	0.7373	73.73%
CYP3A4 substrate	+	0.6273	62.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.7008	70.08%
CYP2C9 inhibition	-	0.7921	79.21%
CYP2C19 inhibition	+	0.6447	64.47%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	+	0.8696	86.96%
CYP2C8 inhibition	-	0.6491	64.91%
CYP inhibitory promiscuity	+	0.5653	56.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4974	49.74%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9799	97.99%
Skin irritation	-	0.5240	52.40%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7405	74.05%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	+	0.5672	56.72%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5246	52.46%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8228	82.28%
Acute Oral Toxicity (c)	III	0.5219	52.19%
Estrogen receptor binding	+	0.6174	61.74%
Androgen receptor binding	+	0.6797	67.97%
Thyroid receptor binding	+	0.5334	53.34%
Glucocorticoid receptor binding	+	0.7108	71.08%
Aromatase binding	+	0.7162	71.62%
PPAR gamma	+	0.5569	55.69%
Honey bee toxicity	-	0.7789	77.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9938	99.38%

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	96.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	93.03%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	89.87%	97.79%
CHEMBL2581	P07339	Cathepsin D	89.60%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.18%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.05%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.03%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.21%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.95%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.84%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14565466
• LOTUS: LTS0255295
• wikiData: Q105151794