(1S,2R,5R,6S,9R,11S,13R)-5,9,13-trimethyl-12-oxatetracyclo[7.4.0.02,6.011,13]tridecan-4-one

Details

• Internal ID: 283e9908-0ce8-4d7d-8207-94e7556d602a
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,2R,5R,6S,9R,11S,13R)-5,9,13-trimethyl-12-oxatetracyclo[7.4.0.02,6.011,13]tridecan-4-one
• InChI: InChI=1S/C15H22O2/c1-8-9-4-5-14(2)7-12-15(3,17-12)13(14)10(9)6-11(8)16/h8-10,12-13H,4-7H2,1-3H3/t8-,9-,10-,12+,13+,14-,15+/m1/s1
• InChI Key: RIZDJCPLWWGOHC-XJUNOLARSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.81
• 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	+	0.9949	99.49%
Caco-2	+	0.7405	74.05%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5141	51.41%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9833	98.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9075	90.75%
P-glycoprotein inhibitior	-	0.8882	88.82%
P-glycoprotein substrate	-	0.7988	79.88%
CYP3A4 substrate	+	0.5699	56.99%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	-	0.7839	78.39%
CYP3A4 inhibition	-	0.7794	77.94%
CYP2C9 inhibition	-	0.7652	76.52%
CYP2C19 inhibition	-	0.6568	65.68%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.5309	53.09%
CYP2C8 inhibition	-	0.8918	89.18%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6367	63.67%
Eye corrosion	-	0.9741	97.41%
Eye irritation	-	0.7942	79.42%
Skin irritation	+	0.5117	51.17%
Skin corrosion	-	0.8932	89.32%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5737	57.37%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.5867	58.67%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7043	70.43%
Acute Oral Toxicity (c)	III	0.7017	70.17%
Estrogen receptor binding	+	0.5632	56.32%
Androgen receptor binding	+	0.6885	68.85%
Thyroid receptor binding	+	0.5934	59.34%
Glucocorticoid receptor binding	-	0.4934	49.34%
Aromatase binding	-	0.6147	61.47%
PPAR gamma	-	0.6720	67.20%
Honey bee toxicity	-	0.8110	81.10%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8643	86.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.26%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.68%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.13%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.79%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	85.64%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.99%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.93%	86.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.41%	94.80%
CHEMBL299	P17252	Protein kinase C alpha	81.96%	98.03%
CHEMBL1937	Q92769	Histone deacetylase 2	81.01%	94.75%
CHEMBL301	P24941	Cyclin-dependent kinase 2	80.14%	91.23%

Plants that contains it

• Frullania convoluta

Cross-Links

• PubChem: 163105820
• LOTUS: LTS0266451
• wikiData: Q105237304