(3R)-3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one

Details

• Internal ID: a65713cf-b017-421b-95e8-1827726e8cca
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: (3R)-3-methyl-11-(3-methylbut-2-enyl)-2,9-dioxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7-tetraen-10-one
• InChI: InChI=1S/C16H16O3/c1-9(2)7-8-12-15-14-11(10(3)18-15)5-4-6-13(14)19-16(12)17/h4-7,10H,8H2,1-3H3/t10-/m1/s1
• InChI Key: KNOLKYCXGJSPOK-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₃
• Molecular Weight: 256.30 g/mol
• Exact Mass: 256.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.8664	86.64%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7770	77.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6583	65.83%
P-glycoprotein inhibitior	-	0.5992	59.92%
P-glycoprotein substrate	-	0.7311	73.11%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6330	63.30%
CYP2D6 substrate	-	0.8227	82.27%
CYP3A4 inhibition	-	0.6457	64.57%
CYP2C9 inhibition	+	0.6860	68.60%
CYP2C19 inhibition	+	0.8508	85.08%
CYP2D6 inhibition	-	0.8234	82.34%
CYP1A2 inhibition	+	0.8553	85.53%
CYP2C8 inhibition	-	0.8594	85.94%
CYP inhibitory promiscuity	+	0.9198	91.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4746	47.46%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.5332	53.32%
Skin irritation	-	0.6374	63.74%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5690	56.90%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.5664	56.64%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7540	75.40%
Acute Oral Toxicity (c)	III	0.5295	52.95%
Estrogen receptor binding	+	0.7619	76.19%
Androgen receptor binding	+	0.6304	63.04%
Thyroid receptor binding	-	0.5410	54.10%
Glucocorticoid receptor binding	+	0.7370	73.70%
Aromatase binding	+	0.5459	54.59%
PPAR gamma	+	0.7322	73.22%
Honey bee toxicity	-	0.8455	84.55%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	95.83%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.70%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.97%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.79%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.65%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.76%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	83.51%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.00%	94.45%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 163087678
• LOTUS: LTS0223083
• wikiData: Q105143492