5,7-Dihydroxy-2-pentylchromen-4-one

Details

• Internal ID: a474eb2f-b107-4db2-84a6-3ac7c000b915
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-2-pentylchromen-4-one
• InChI: InChI=1S/C14H16O4/c1-2-3-4-5-10-8-12(17)14-11(16)6-9(15)7-13(14)18-10/h6-8,15-16H,2-5H2,1H3
• InChI Key: RRXJAIGMEWAMBV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9705	97.05%
Caco-2	+	0.8126	81.26%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Plasma membrane	0.5506	55.06%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9144	91.44%
P-glycoprotein inhibitior	-	0.9102	91.02%
P-glycoprotein substrate	-	0.7466	74.66%
CYP3A4 substrate	-	0.5234	52.34%
CYP2C9 substrate	-	0.5690	56.90%
CYP2D6 substrate	-	0.8293	82.93%
CYP3A4 inhibition	+	0.8725	87.25%
CYP2C9 inhibition	-	0.7336	73.36%
CYP2C19 inhibition	+	0.5286	52.86%
CYP2D6 inhibition	-	0.8336	83.36%
CYP1A2 inhibition	+	0.8287	82.87%
CYP2C8 inhibition	+	0.4755	47.55%
CYP inhibitory promiscuity	+	0.5842	58.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6596	65.96%
Eye corrosion	-	0.9822	98.22%
Eye irritation	+	0.7947	79.47%
Skin irritation	-	0.6403	64.03%
Skin corrosion	-	0.8818	88.18%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5680	56.80%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6176	61.76%
skin sensitisation	-	0.8375	83.75%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5814	58.14%
Acute Oral Toxicity (c)	III	0.7709	77.09%
Estrogen receptor binding	+	0.7130	71.30%
Androgen receptor binding	+	0.8047	80.47%
Thyroid receptor binding	-	0.6974	69.74%
Glucocorticoid receptor binding	+	0.8477	84.77%
Aromatase binding	+	0.6643	66.43%
PPAR gamma	+	0.9405	94.05%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5788	57.88%
Fish aquatic toxicity	+	0.9574	95.74%

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	98.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.38%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	93.82%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.00%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.47%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.32%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.99%	92.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.93%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL3194	P02766	Transthyretin	87.67%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.80%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.49%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.14%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.97%	99.23%

Plants that contains it

• Garcinia latissima

Cross-Links

• PubChem: 162906503
• LOTUS: LTS0041649
• wikiData: Q105244421