Nigrolineabenzopyran A

Details

• Internal ID: 98451b63-1c79-4602-9ff7-69a379f6a98b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: methyl 5,7-dihydroxy-2,2-dimethylchromene-6-carboxylate
• InChI: InChI=1S/C13H14O5/c1-13(2)5-4-7-9(18-13)6-8(14)10(11(7)15)12(16)17-3/h4-6,14-15H,1-3H3
• InChI Key: GKOKHOHRWCGSLJ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9604	96.04%
Caco-2	+	0.7016	70.16%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6803	68.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8649	86.49%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8735	87.35%
P-glycoprotein inhibitior	-	0.8919	89.19%
P-glycoprotein substrate	-	0.8675	86.75%
CYP3A4 substrate	+	0.5525	55.25%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	+	0.5125	51.25%
CYP2C9 inhibition	-	0.6428	64.28%
CYP2C19 inhibition	-	0.5215	52.15%
CYP2D6 inhibition	-	0.8107	81.07%
CYP1A2 inhibition	+	0.6413	64.13%
CYP2C8 inhibition	-	0.6387	63.87%
CYP inhibitory promiscuity	+	0.6214	62.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Danger	0.4576	45.76%
Eye corrosion	-	0.9784	97.84%
Eye irritation	+	0.9540	95.40%
Skin irritation	-	0.7063	70.63%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6287	62.87%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6061	60.61%
skin sensitisation	-	0.8444	84.44%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4672	46.72%
Acute Oral Toxicity (c)	III	0.5929	59.29%
Estrogen receptor binding	+	0.9258	92.58%
Androgen receptor binding	-	0.5694	56.94%
Thyroid receptor binding	+	0.5625	56.25%
Glucocorticoid receptor binding	+	0.7483	74.83%
Aromatase binding	+	0.6771	67.71%
PPAR gamma	+	0.8013	80.13%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9593	95.93%

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	99.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.39%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.81%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.30%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.63%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.83%	91.07%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.32%	85.30%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.47%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.93%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.89%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.11%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.01%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.79%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.44%	90.71%

Plants that contains it

• Garcinia nigrolineata
• Pedinophyllum interruptum

Cross-Links

• PubChem: 21593995
• LOTUS: LTS0271811
• wikiData: Q105010169