(1R,3R,7R,13S)-13-methyl-6-methylidene-4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-dien-5-one

Details

• Internal ID: b191f842-ed6e-4a65-a037-3a87a4e7df5e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1R,3R,7R,13S)-13-methyl-6-methylidene-4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-dien-5-one
• InChI: InChI=1S/C15H16O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,5-6,11-12H,1,4,7-8H2,2H3/t11-,12-,14+,15+/m1/s1
• InChI Key: GDXJFEUROGCPHQ-UXOAXIEHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 4
• 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	+	0.9909	99.09%
Caco-2	+	0.5836	58.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7099	70.99%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8784	87.84%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6239	62.39%
P-glycoprotein inhibitior	-	0.8975	89.75%
P-glycoprotein substrate	-	0.7401	74.01%
CYP3A4 substrate	+	0.6095	60.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.8513	85.13%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.6082	60.82%
CYP2C8 inhibition	-	0.6486	64.86%
CYP inhibitory promiscuity	-	0.9071	90.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6130	61.30%
Eye corrosion	-	0.9687	96.87%
Eye irritation	-	0.7812	78.12%
Skin irritation	-	0.6289	62.89%
Skin corrosion	-	0.9002	90.02%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6480	64.80%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7287	72.87%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7819	78.19%
Acute Oral Toxicity (c)	III	0.4344	43.44%
Estrogen receptor binding	+	0.7365	73.65%
Androgen receptor binding	+	0.5594	55.94%
Thyroid receptor binding	+	0.6443	64.43%
Glucocorticoid receptor binding	+	0.7677	76.77%
Aromatase binding	+	0.6754	67.54%
PPAR gamma	+	0.6784	67.84%
Honey bee toxicity	-	0.7633	76.33%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9774	97.74%

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	96.64%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.79%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	89.42%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	89.19%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.39%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.09%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.93%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.96%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.02%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.75%	94.75%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.60%	96.00%

Plants that contains it

• Geigeria aspera

Cross-Links

• PubChem: 101821090
• LOTUS: LTS0192299
• wikiData: Q105007018