Bothrioclinin

Details

• Internal ID: fbd9aa70-88f4-4f7d-96b0-38b203c9ea56
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: 2,2,10-trimethylpyrano[3,2-c]chromen-5-one
• InChI: InChI=1S/C15H14O3/c1-9-5-4-6-11-12(9)13-10(14(16)17-11)7-8-15(2,3)18-13/h4-8H,1-3H3
• InChI Key: NMHATOSACVYKOU-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 2,2,10-TRIMETHYLPYRANO[3,2-C]CHROMEN-5-ONE
• InChI=1/C15H14O3/c1-9-5-4-6-11-12(9)13-10(14(16)17-11)7-8-15(2,3)18-13/h4-8H,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6242	62.42%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7394	73.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9837	98.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6247	62.47%
P-glycoprotein inhibitior	-	0.7969	79.69%
P-glycoprotein substrate	-	0.7908	79.08%
CYP3A4 substrate	+	0.5262	52.62%
CYP2C9 substrate	-	0.6595	65.95%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.8513	85.13%
CYP2C9 inhibition	-	0.6301	63.01%
CYP2C19 inhibition	+	0.5121	51.21%
CYP2D6 inhibition	-	0.8847	88.47%
CYP1A2 inhibition	+	0.6296	62.96%
CYP2C8 inhibition	-	0.8497	84.97%
CYP inhibitory promiscuity	-	0.5260	52.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.4674	46.74%
Eye corrosion	-	0.9729	97.29%
Eye irritation	+	0.8840	88.40%
Skin irritation	-	0.6351	63.51%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5094	50.94%
Micronuclear	+	0.5459	54.59%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.6481	64.81%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5588	55.88%
Estrogen receptor binding	+	0.8406	84.06%
Androgen receptor binding	-	0.4864	48.64%
Thyroid receptor binding	-	0.6159	61.59%
Glucocorticoid receptor binding	+	0.6714	67.14%
Aromatase binding	+	0.7846	78.46%
PPAR gamma	+	0.7323	73.23%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9815	98.15%

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	94.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.26%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.17%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.89%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.61%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.75%	85.30%
CHEMBL1907	P15144	Aminopeptidase N	85.39%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.68%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.66%	96.67%

Plants that contains it

• Oreoseris gossypina

Cross-Links

• PubChem: 21670094
• LOTUS: LTS0229873
• wikiData: Q105181779