(1S,11S)-5-methoxy-11-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-one

Details

• Internal ID: f7adf005-041b-4cdc-93b9-9e255c921531
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (1S,11S)-5-methoxy-11-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-one
• InChI: InChI=1S/C15H16O3/c1-8(2)10-6-4-9-5-7-11(17-3)13-12(9)14(10)18-15(13)16/h5,7,10,14H,1,4,6H2,2-3H3/t10-,14-/m0/s1
• InChI Key: ZWXLATVUKXJMGZ-HZMBPMFUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.05
• 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	+	0.7768	77.68%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6232	62.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7197	71.97%
P-glycoprotein inhibitior	-	0.8830	88.30%
P-glycoprotein substrate	-	0.8200	82.00%
CYP3A4 substrate	+	0.5530	55.30%
CYP2C9 substrate	+	0.6104	61.04%
CYP2D6 substrate	-	0.8291	82.91%
CYP3A4 inhibition	+	0.6210	62.10%
CYP2C9 inhibition	-	0.5243	52.43%
CYP2C19 inhibition	+	0.8262	82.62%
CYP2D6 inhibition	-	0.7742	77.42%
CYP1A2 inhibition	+	0.9414	94.14%
CYP2C8 inhibition	-	0.7475	74.75%
CYP inhibitory promiscuity	+	0.8816	88.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5389	53.89%
Eye corrosion	-	0.9428	94.28%
Eye irritation	-	0.7537	75.37%
Skin irritation	-	0.7323	73.23%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3983	39.83%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6060	60.60%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6452	64.52%
Acute Oral Toxicity (c)	III	0.3989	39.89%
Estrogen receptor binding	+	0.5901	59.01%
Androgen receptor binding	+	0.5466	54.66%
Thyroid receptor binding	-	0.5629	56.29%
Glucocorticoid receptor binding	+	0.6787	67.87%
Aromatase binding	-	0.7071	70.71%
PPAR gamma	-	0.5606	56.06%
Honey bee toxicity	-	0.8193	81.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.9913	99.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.59%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.87%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.16%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.04%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.42%	97.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.38%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.93%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.68%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.57%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.24%	95.89%

Plants that contains it

• Crassothonna cylindrica

Cross-Links

• PubChem: 162925876
• LOTUS: LTS0139076
• wikiData: Q105385283