Phaeochromycin E

Details

• Internal ID: 17793ba7-0131-47c2-8970-4379a58eb554
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-(4-oxo-2-propylchromen-5-yl)acetic acid
• SMILES (Canonical): CCCC1=CC(=O)C2=C(C=CC=C2O1)CC(=O)O
• SMILES (Isomeric): CCCC1=CC(=O)C2=C(C=CC=C2O1)CC(=O)O
• InChI: InChI=1S/C14H14O4/c1-2-4-10-8-11(15)14-9(7-13(16)17)5-3-6-12(14)18-10/h3,5-6,8H,2,4,7H2,1H3,(H,16,17)
• InChI Key: BIAYPZYIPJYNTN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 2-(4-oxo-2-propylchromen-5-yl)acetic acid
• SCHEMBL16431598

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9760	97.60%
Caco-2	+	0.6668	66.68%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5101	51.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9720	97.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7753	77.53%
P-glycoprotein inhibitior	-	0.9518	95.18%
P-glycoprotein substrate	-	0.7993	79.93%
CYP3A4 substrate	-	0.6041	60.41%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.9041	90.41%
CYP3A4 inhibition	-	0.6711	67.11%
CYP2C9 inhibition	-	0.9247	92.47%
CYP2C19 inhibition	-	0.8581	85.81%
CYP2D6 inhibition	-	0.9486	94.86%
CYP1A2 inhibition	-	0.6211	62.11%
CYP2C8 inhibition	-	0.7874	78.74%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5628	56.28%
Eye corrosion	-	0.9797	97.97%
Eye irritation	+	0.5445	54.45%
Skin irritation	-	0.6967	69.67%
Skin corrosion	-	0.9077	90.77%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4926	49.26%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.9085	90.85%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7449	74.49%
Acute Oral Toxicity (c)	III	0.7642	76.42%
Estrogen receptor binding	+	0.5307	53.07%
Androgen receptor binding	+	0.5622	56.22%
Thyroid receptor binding	-	0.8007	80.07%
Glucocorticoid receptor binding	+	0.7266	72.66%
Aromatase binding	-	0.5513	55.13%
PPAR gamma	+	0.8897	88.97%
Honey bee toxicity	-	0.9625	96.25%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8873	88.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.75%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.58%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.39%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	88.08%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.37%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.95%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.53%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.35%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.99%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11673192
• LOTUS: LTS0024445
• wikiData: Q75058447