Cylindrocarpyridone A

Details

• Internal ID: eb38d84d-151a-43eb-96ee-6f4525c79dd0
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives
• IUPAC Name: 1-hydroxy-2-(2-hydroxyethyl)-6-methoxy-7-methylbenzo[de]isoquinoline-4,9-dione
• SMILES (Canonical): CC1=CC(=O)C2=C(N(C=C3C2=C1C(=CC3=O)OC)CCO)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(N(C=C3C2=C1C(=CC3=O)OC)CCO)O
• InChI: InChI=1S/C16H15NO5/c1-8-5-11(20)15-14-9(7-17(3-4-18)16(15)21)10(19)6-12(22-2)13(8)14/h5-7,18,21H,3-4H2,1-2H3
• InChI Key: YAECYPJTKLPSAR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅NO₅
• Molecular Weight: 301.29 g/mol
• Exact Mass: 301.09502258 g/mol
• Topological Polar Surface Area (TPSA): 87.10 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8387	83.87%
Caco-2	+	0.5191	51.91%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5879	58.79%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8862	88.62%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7990	79.90%
P-glycoprotein inhibitior	-	0.8677	86.77%
P-glycoprotein substrate	-	0.6419	64.19%
CYP3A4 substrate	+	0.5299	52.99%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.5078	50.78%
CYP2C9 inhibition	-	0.7546	75.46%
CYP2C19 inhibition	-	0.6538	65.38%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	-	0.5660	56.60%
CYP2C8 inhibition	-	0.7760	77.60%
CYP inhibitory promiscuity	+	0.5779	57.79%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.7566	75.66%
Skin irritation	-	0.8336	83.36%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	+	0.5236	52.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6449	64.49%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9302	93.02%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6682	66.82%
Acute Oral Toxicity (c)	III	0.7213	72.13%
Estrogen receptor binding	+	0.7451	74.51%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6599	65.99%
Glucocorticoid receptor binding	+	0.6768	67.68%
Aromatase binding	+	0.6881	68.81%
PPAR gamma	+	0.7536	75.36%
Honey bee toxicity	-	0.9042	90.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8964	89.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.61%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.46%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.40%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.40%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.34%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.82%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.24%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.56%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.60%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.98%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.83%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.41%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684364
• LOTUS: LTS0114879
• wikiData: Q105345341