9-Hydroxy-6-phenylfuro[2,3-g]chromen-8-one

Details

• Internal ID: 99d3c653-6680-45a2-b053-79444cda9d77
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Furanoflavonoids and dihydrofuranoflavonoids
• IUPAC Name: 9-hydroxy-6-phenylfuro[2,3-g]chromen-8-one
• SMILES (Canonical): C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C4C=COC4=C3O
• SMILES (Isomeric): C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C4C=COC4=C3O
• InChI: InChI=1S/C17H10O4/c18-12-9-13(10-4-2-1-3-5-10)21-14-8-11-6-7-20-17(11)16(19)15(12)14/h1-9,19H
• InChI Key: VCMUMGSGUWZSEZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀O₄
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.05790880 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	-	0.6525	65.25%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7298	72.98%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.9498	94.98%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	+	0.6600	66.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5275	52.75%
P-glycoprotein inhibitior	-	0.4860	48.60%
P-glycoprotein substrate	-	0.9425	94.25%
CYP3A4 substrate	-	0.5656	56.56%
CYP2C9 substrate	-	0.6443	64.43%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	+	0.8656	86.56%
CYP2C9 inhibition	+	0.7374	73.74%
CYP2C19 inhibition	+	0.6015	60.15%
CYP2D6 inhibition	-	0.6721	67.21%
CYP1A2 inhibition	+	0.9072	90.72%
CYP2C8 inhibition	+	0.5802	58.02%
CYP inhibitory promiscuity	+	0.5260	52.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Warning	0.4089	40.89%
Eye corrosion	-	0.9775	97.75%
Eye irritation	+	0.8399	83.99%
Skin irritation	+	0.5891	58.91%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6979	69.79%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8357	83.57%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8174	81.74%
Acute Oral Toxicity (c)	II	0.5327	53.27%
Estrogen receptor binding	+	0.9185	91.85%
Androgen receptor binding	+	0.8963	89.63%
Thyroid receptor binding	+	0.7179	71.79%
Glucocorticoid receptor binding	+	0.7877	78.77%
Aromatase binding	+	0.9148	91.48%
PPAR gamma	+	0.9042	90.42%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8291	82.91%

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	99.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.32%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.76%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.59%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.09%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.04%	99.23%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	91.78%	89.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.55%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.81%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%

Plants that contains it

• Pongamia pinnata

Cross-Links

• PubChem: 163026488
• LOTUS: LTS0247886
• wikiData: Q105283810