Phaeochromycin C

Details

• Internal ID: 59a0da0a-856d-4695-80dc-595e7bcf4953
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-propylchromen-4-one
• SMILES (Canonical): CCCC1=CC(=O)C2=C(C=CC=C2O1)CC3=CC(=CC(=O)O3)O
• SMILES (Isomeric): CCCC1=CC(=O)C2=C(C=CC=C2O1)CC3=CC(=CC(=O)O3)O
• InChI: InChI=1S/C18H16O5/c1-2-4-13-10-15(20)18-11(5-3-6-16(18)22-13)7-14-8-12(19)9-17(21)23-14/h3,5-6,8-10,19H,2,4,7H2,1H3
• InChI Key: YZGLIUQOWSOKBY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL487191
• 865795-54-6
• 5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-propylchromen-4-one
• BDBM50241927

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9182	91.82%
Caco-2	-	0.6625	66.25%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6726	67.26%
OATP2B1 inhibitior	-	0.5811	58.11%
OATP1B1 inhibitior	+	0.8691	86.91%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6833	68.33%
P-glycoprotein inhibitior	-	0.6474	64.74%
P-glycoprotein substrate	-	0.7128	71.28%
CYP3A4 substrate	+	0.5381	53.81%
CYP2C9 substrate	+	0.7451	74.51%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.6995	69.95%
CYP2C9 inhibition	-	0.6829	68.29%
CYP2C19 inhibition	-	0.7949	79.49%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	-	0.6141	61.41%
CYP2C8 inhibition	+	0.5386	53.86%
CYP inhibitory promiscuity	-	0.9085	90.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5048	50.48%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.8687	86.87%
Skin irritation	-	0.7033	70.33%
Skin corrosion	-	0.8941	89.41%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3990	39.90%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9085	90.85%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5867	58.67%
Acute Oral Toxicity (c)	III	0.4827	48.27%
Estrogen receptor binding	+	0.8858	88.58%
Androgen receptor binding	+	0.7678	76.78%
Thyroid receptor binding	-	0.6948	69.48%
Glucocorticoid receptor binding	+	0.8089	80.89%
Aromatase binding	+	0.7403	74.03%
PPAR gamma	+	0.8285	82.85%
Honey bee toxicity	-	0.8885	88.85%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9095	90.95%

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	98.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.29%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.76%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.24%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.92%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.34%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.78%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.34%	96.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.60%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54697518
• LOTUS: LTS0198397
• wikiData: Q104202214