Comaparvin

Details

• Internal ID: 754ff7ed-ed1c-4b8b-8042-fc8140edd726
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 4,5-dihydroxy-10-methoxy-2-propylbenzo[h]chromen-8-one
• InChI: InChI=1S/C17H16O5/c1-3-4-11-8-13(20)16-12(19)6-9-5-10(18)7-14(21-2)15(9)17(16)22-11/h5-8,19-20H,3-4H2,1-2H3
• InChI Key: YDCMZZSXXPUNHD-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL400538
• 34434-17-8
• NSC288039
• COMAPARVIN (AN)
• SCHEMBL15060665
• DTXSID80418523
• BDBM50221718
• NSC-288039
• 5,8-dihydroxy-10-methoxy-2-propyl-benzo[h]chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8882	88.82%
Caco-2	+	0.8743	87.43%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6182	61.82%
OATP2B1 inhibitior	-	0.5753	57.53%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7221	72.21%
P-glycoprotein inhibitior	-	0.6784	67.84%
P-glycoprotein substrate	-	0.7102	71.02%
CYP3A4 substrate	+	0.5185	51.85%
CYP2C9 substrate	-	0.8284	82.84%
CYP2D6 substrate	-	0.7418	74.18%
CYP3A4 inhibition	+	0.8245	82.45%
CYP2C9 inhibition	-	0.5429	54.29%
CYP2C19 inhibition	+	0.6167	61.67%
CYP2D6 inhibition	-	0.5923	59.23%
CYP1A2 inhibition	+	0.7542	75.42%
CYP2C8 inhibition	-	0.6044	60.44%
CYP inhibitory promiscuity	+	0.7306	73.06%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6719	67.19%
Eye corrosion	-	0.9800	98.00%
Eye irritation	+	0.6037	60.37%
Skin irritation	-	0.7923	79.23%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6542	65.42%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8904	89.04%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6262	62.62%
Acute Oral Toxicity (c)	III	0.6855	68.55%
Estrogen receptor binding	+	0.9024	90.24%
Androgen receptor binding	+	0.7272	72.72%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8496	84.96%
Aromatase binding	+	0.6559	65.59%
PPAR gamma	+	0.9090	90.90%
Honey bee toxicity	-	0.8775	87.75%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.7338	73.38%

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	97.24%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.49%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.11%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.99%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.02%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.99%	93.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.53%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.39%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	80.57%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.42%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.29%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 324099
• LOTUS: LTS0052946
• wikiData: Q105346643