(1R,4R,5R,9R,10S,12S,13S)-4,8,12,13-tetramethyl-2,3-dioxatetracyclo[7.5.0.04,13.05,10]tetradec-7-ene

Details

• Internal ID: 8cfe3f42-aa03-4a1c-86ea-c99a269c7a4f
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (1R,4R,5R,9R,10S,12S,13S)-4,8,12,13-tetramethyl-2,3-dioxatetracyclo[7.5.0.04,13.05,10]tetradec-7-ene
• InChI: InChI=1S/C16H24O2/c1-9-5-6-12-11-7-10(2)15(3)8-13(14(9)11)17-18-16(12,15)4/h5,10-14H,6-8H2,1-4H3/t10-,11+,12+,13+,14-,15-,16+/m0/s1
• InChI Key: OMLRDKBURRKDJF-JGSKOAMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.72
• 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	+	0.9938	99.38%
Caco-2	+	0.7771	77.71%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.3913	39.13%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8309	83.09%
P-glycoprotein inhibitior	-	0.9087	90.87%
P-glycoprotein substrate	-	0.7753	77.53%
CYP3A4 substrate	+	0.5791	57.91%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7251	72.51%
CYP3A4 inhibition	-	0.6127	61.27%
CYP2C9 inhibition	-	0.7725	77.25%
CYP2C19 inhibition	-	0.6165	61.65%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.5267	52.67%
CYP2C8 inhibition	-	0.6770	67.70%
CYP inhibitory promiscuity	-	0.6663	66.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7813	78.13%
Carcinogenicity (trinary)	Non-required	0.5976	59.76%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.7440	74.40%
Skin irritation	-	0.6461	64.61%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6237	62.37%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5218	52.18%
skin sensitisation	-	0.5353	53.53%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5858	58.58%
Acute Oral Toxicity (c)	III	0.5243	52.43%
Estrogen receptor binding	+	0.5914	59.14%
Androgen receptor binding	+	0.6845	68.45%
Thyroid receptor binding	-	0.6055	60.55%
Glucocorticoid receptor binding	-	0.7348	73.48%
Aromatase binding	-	0.6792	67.92%
PPAR gamma	-	0.6144	61.44%
Honey bee toxicity	-	0.7673	76.73%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9667	96.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	93.44%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.24%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.22%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.20%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.82%	91.11%
CHEMBL1871	P10275	Androgen Receptor	83.44%	96.43%
CHEMBL3401	O75469	Pregnane X receptor	81.38%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.06%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163034127
• LOTUS: LTS0187558
• wikiData: Q105194383