Iwrbspvhsctefr-uhfffaoysa-

Details

• Internal ID: b2aa1c38-b37f-42f8-9d39-7d827d704288
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: 2,2,10-trimethyl-3,4-dihydropyrano[3,2-c]chromen-5-one
• InChI: InChI=1S/C15H16O3/c1-9-5-4-6-11-12(9)13-10(14(16)17-11)7-8-15(2,3)18-13/h4-6H,7-8H2,1-3H3
• InChI Key: IWRBSPVHSCTEFR-UHFFFAOYSA-N
• Popularity: 2 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: 3.00
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• InChI=1/C15H16O3/c1-9-5-4-6-11-12(9)13-10(14(16)17-11)7-8-15(2,3)18-13/h4-6H,7-8H2,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8658	86.58%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7419	74.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9816	98.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6996	69.96%
P-glycoprotein inhibitior	-	0.9074	90.74%
P-glycoprotein substrate	-	0.9062	90.62%
CYP3A4 substrate	+	0.5536	55.36%
CYP2C9 substrate	-	0.6475	64.75%
CYP2D6 substrate	-	0.8204	82.04%
CYP3A4 inhibition	-	0.9349	93.49%
CYP2C9 inhibition	-	0.7430	74.30%
CYP2C19 inhibition	-	0.6839	68.39%
CYP2D6 inhibition	-	0.8464	84.64%
CYP1A2 inhibition	+	0.5832	58.32%
CYP2C8 inhibition	-	0.8708	87.08%
CYP inhibitory promiscuity	-	0.9209	92.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5866	58.66%
Eye corrosion	-	0.9817	98.17%
Eye irritation	+	0.7877	78.77%
Skin irritation	-	0.6842	68.42%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4406	44.06%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	+	0.7303	73.03%
skin sensitisation	-	0.7103	71.03%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5118	51.18%
Acute Oral Toxicity (c)	III	0.7105	71.05%
Estrogen receptor binding	+	0.6926	69.26%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	-	0.7058	70.58%
Glucocorticoid receptor binding	+	0.5378	53.78%
Aromatase binding	+	0.5493	54.93%
PPAR gamma	+	0.7078	70.78%
Honey bee toxicity	-	0.8816	88.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9548	95.48%

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	97.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.07%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.05%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.86%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	86.97%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.31%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.37%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.22%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.49%	93.65%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.55%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.47%	97.09%

Plants that contains it

• Ekebergia pterophylla

Cross-Links

• PubChem: 15838082
• LOTUS: LTS0101653
• wikiData: Q105121822