Botryochromone

Details

• Internal ID: 9b6ed72b-611e-4620-9774-652fd97516cc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6-[2-(furan-2-yl)propyl]-5-hydroxy-7-methoxy-2-methylchromen-4-one
• InChI: InChI=1S/C18H18O5/c1-10(14-5-4-6-22-14)7-12-15(21-3)9-16-17(18(12)20)13(19)8-11(2)23-16/h4-6,8-10,20H,7H2,1-3H3
• InChI Key: DUIOOHYZYJNWOT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL4441827

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.8057	80.57%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7641	76.41%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8690	86.90%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4495	44.95%
P-glycoprotein inhibitior	-	0.5310	53.10%
P-glycoprotein substrate	-	0.6988	69.88%
CYP3A4 substrate	+	0.5583	55.83%
CYP2C9 substrate	-	0.5598	55.98%
CYP2D6 substrate	-	0.8049	80.49%
CYP3A4 inhibition	-	0.6597	65.97%
CYP2C9 inhibition	+	0.5576	55.76%
CYP2C19 inhibition	+	0.7285	72.85%
CYP2D6 inhibition	-	0.7350	73.50%
CYP1A2 inhibition	+	0.8693	86.93%
CYP2C8 inhibition	+	0.4687	46.87%
CYP inhibitory promiscuity	+	0.6375	63.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4522	45.22%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9317	93.17%
Skin irritation	-	0.8006	80.06%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	-	0.6064	60.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7660	76.60%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.7022	70.22%
skin sensitisation	-	0.8427	84.27%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8885	88.85%
Acute Oral Toxicity (c)	II	0.4103	41.03%
Estrogen receptor binding	+	0.6722	67.22%
Androgen receptor binding	+	0.6189	61.89%
Thyroid receptor binding	-	0.5183	51.83%
Glucocorticoid receptor binding	+	0.6507	65.07%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7010	70.10%
Honey bee toxicity	-	0.8899	88.99%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9563	95.63%

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	97.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.73%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	95.12%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.26%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.95%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.88%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.66%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.69%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.57%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.28%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.27%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	83.44%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.17%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.50%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.87%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	80.23%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591695
• LOTUS: LTS0164042
• wikiData: Q104166443