2,6,6,15-Tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one

Details

• Internal ID: 56e84d3a-6155-48b5-8263-7a20e47d3370
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one
• SMILES (Canonical): CC1(CCCC2(C1CC=C3C24CCC(O4)(CC(=O)OC3)C)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C3C24CCC(O4)(CC(=O)OC3)C)C)C
• InChI: InChI=1S/C20H30O3/c1-17(2)8-5-9-19(4)15(17)7-6-14-13-22-16(21)12-18(3)10-11-20(14,19)23-18/h6,15H,5,7-13H2,1-4H3
• InChI Key: KGQVGLJIWBSHKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.40
• 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	+	0.9971	99.71%
Caco-2	+	0.8505	85.05%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7635	76.35%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8744	87.44%
OATP1B3 inhibitior	+	0.9668	96.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.6303	63.03%
P-glycoprotein inhibitior	-	0.7363	73.63%
P-glycoprotein substrate	-	0.8787	87.87%
CYP3A4 substrate	+	0.6107	61.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8444	84.44%
CYP3A4 inhibition	-	0.8976	89.76%
CYP2C9 inhibition	-	0.7575	75.75%
CYP2C19 inhibition	-	0.7104	71.04%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.7452	74.52%
CYP2C8 inhibition	-	0.6630	66.30%
CYP inhibitory promiscuity	-	0.8515	85.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4764	47.64%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.7565	75.65%
Skin irritation	-	0.6705	67.05%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7461	74.61%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6358	63.58%
skin sensitisation	-	0.6836	68.36%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5526	55.26%
Acute Oral Toxicity (c)	III	0.6607	66.07%
Estrogen receptor binding	+	0.6092	60.92%
Androgen receptor binding	+	0.6182	61.82%
Thyroid receptor binding	+	0.7125	71.25%
Glucocorticoid receptor binding	+	0.6378	63.78%
Aromatase binding	+	0.6470	64.70%
PPAR gamma	-	0.5111	51.11%
Honey bee toxicity	-	0.8880	88.80%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	90.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.51%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.30%	93.40%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.92%	85.30%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.75%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.09%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	87.25%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.71%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.31%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.06%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.08%	96.09%

Plants that contains it

• Chrysoma pauciflosculosa

Cross-Links

• PubChem: 163019419
• LOTUS: LTS0263631
• wikiData: Q105140933