Chaetochromone D

Details

• Internal ID: 27cb9432-a291-4a47-801a-f10fb652c198
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6,7-dihydroxy-3-(3-oxobutyl)chromen-4-one
• InChI: InChI=1S/C13H12O5/c1-7(14)2-3-8-6-18-12-5-11(16)10(15)4-9(12)13(8)17/h4-6,15-16H,2-3H2,1H3
• InChI Key: YAXCXBGKTDOQTP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 5
• 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	+	0.8994	89.94%
Caco-2	-	0.5401	54.01%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7316	73.16%
OATP2B1 inhibitior	-	0.7193	71.93%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	+	0.9815	98.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8845	88.45%
P-glycoprotein inhibitior	-	0.9526	95.26%
P-glycoprotein substrate	-	0.8741	87.41%
CYP3A4 substrate	-	0.5548	55.48%
CYP2C9 substrate	-	0.7858	78.58%
CYP2D6 substrate	-	0.8011	80.11%
CYP3A4 inhibition	-	0.8859	88.59%
CYP2C9 inhibition	-	0.7440	74.40%
CYP2C19 inhibition	-	0.8271	82.71%
CYP2D6 inhibition	-	0.8920	89.20%
CYP1A2 inhibition	+	0.8427	84.27%
CYP2C8 inhibition	-	0.9040	90.40%
CYP inhibitory promiscuity	-	0.8947	89.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6658	66.58%
Eye corrosion	-	0.9877	98.77%
Eye irritation	+	0.5431	54.31%
Skin irritation	-	0.6410	64.10%
Skin corrosion	-	0.8643	86.43%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7440	74.40%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6397	63.97%
Acute Oral Toxicity (c)	III	0.6972	69.72%
Estrogen receptor binding	+	0.6405	64.05%
Androgen receptor binding	+	0.6541	65.41%
Thyroid receptor binding	-	0.6955	69.55%
Glucocorticoid receptor binding	+	0.7680	76.80%
Aromatase binding	+	0.5862	58.62%
PPAR gamma	+	0.5572	55.72%
Honey bee toxicity	-	0.8872	88.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9495	94.95%

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	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.17%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.07%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.26%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.00%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.59%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.26%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.03%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683486
• LOTUS: LTS0238883
• wikiData: Q105345652