(12S,16R)-3-methyl-8,17-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one

Details

• Internal ID: 60df0969-9090-4f12-8d60-5879d3ffcd62
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: (12S,16R)-3-methyl-8,17-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,14-pentaen-9-one
• InChI: InChI=1S/C16H14O3/c1-9-4-2-7-13-14(9)15-11(16(17)19-13)8-10-5-3-6-12(10)18-15/h2-4,6-7,10,12H,5,8H2,1H3/t10-,12-/m0/s1
• InChI Key: ZLPWVQWLQVNJPL-JQWIXIFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.98
• 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	+	1.0000	100.00%
Caco-2	+	0.7027	70.27%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6651	66.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9908	99.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5134	51.34%
P-glycoprotein inhibitior	-	0.7095	70.95%
P-glycoprotein substrate	-	0.7240	72.40%
CYP3A4 substrate	+	0.5454	54.54%
CYP2C9 substrate	-	0.6129	61.29%
CYP2D6 substrate	-	0.8298	82.98%
CYP3A4 inhibition	-	0.6072	60.72%
CYP2C9 inhibition	+	0.7378	73.78%
CYP2C19 inhibition	+	0.8483	84.83%
CYP2D6 inhibition	-	0.7729	77.29%
CYP1A2 inhibition	+	0.9304	93.04%
CYP2C8 inhibition	-	0.8267	82.67%
CYP inhibitory promiscuity	+	0.6819	68.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.3930	39.30%
Eye corrosion	-	0.9249	92.49%
Eye irritation	-	0.9278	92.78%
Skin irritation	+	0.6458	64.58%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6705	67.05%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.5601	56.01%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5653	56.53%
Acute Oral Toxicity (c)	II	0.4494	44.94%
Estrogen receptor binding	+	0.8097	80.97%
Androgen receptor binding	+	0.5359	53.59%
Thyroid receptor binding	-	0.7651	76.51%
Glucocorticoid receptor binding	+	0.7336	73.36%
Aromatase binding	+	0.7027	70.27%
PPAR gamma	+	0.6659	66.59%
Honey bee toxicity	-	0.7946	79.46%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9683	96.83%

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	95.97%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.75%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.74%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.80%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.77%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.29%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.08%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.68%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%

Plants that contains it

• Onoseris gnaphalioides

Cross-Links

• PubChem: 162844418
• LOTUS: LTS0138945
• wikiData: Q105379075