Ovalifolin

Details

• Internal ID: b9599051-073b-47f7-bfc1-8782e11ed0fb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
• IUPAC Name: 6-(3-methylbut-2-enoxy)-2-phenylfuro[2,3-h]chromen-4-one
• SMILES (Canonical): CC(=CCOC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC=CC=C4)C=CO2)C
• SMILES (Isomeric): CC(=CCOC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC=CC=C4)C=CO2)C
• InChI: InChI=1S/C22H18O4/c1-14(2)8-10-24-20-12-17-18(23)13-19(15-6-4-3-5-7-15)26-21(17)16-9-11-25-22(16)20/h3-9,11-13H,10H2,1-2H3
• InChI Key: VZSKLDHXYLNZMO-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₄
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.12050905 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.55
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• LMPK12110059
• 55303-88-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.5804	58.04%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8203	82.03%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.8672	86.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9436	94.36%
P-glycoprotein inhibitior	+	0.9506	95.06%
P-glycoprotein substrate	-	0.8191	81.91%
CYP3A4 substrate	+	0.5331	53.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	+	0.8438	84.38%
CYP2C9 inhibition	+	0.8036	80.36%
CYP2C19 inhibition	+	0.9035	90.35%
CYP2D6 inhibition	-	0.5110	51.10%
CYP1A2 inhibition	+	0.8403	84.03%
CYP2C8 inhibition	+	0.6012	60.12%
CYP inhibitory promiscuity	+	0.9635	96.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5927	59.27%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8008	80.08%
Skin irritation	-	0.7482	74.82%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8575	85.75%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6523	65.23%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6271	62.71%
Acute Oral Toxicity (c)	III	0.7149	71.49%
Estrogen receptor binding	+	0.8459	84.59%
Androgen receptor binding	+	0.9247	92.47%
Thyroid receptor binding	+	0.6769	67.69%
Glucocorticoid receptor binding	+	0.8594	85.94%
Aromatase binding	+	0.7571	75.71%
PPAR gamma	+	0.8159	81.59%
Honey bee toxicity	-	0.8069	80.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9897	98.97%

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	98.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.33%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.79%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.71%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.47%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.38%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.46%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.08%	85.14%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.48%	94.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.58%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	83.37%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.79%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.51%	99.23%

Plants that contains it

• Millettia erythrocalyx
• Pongamia pinnata

Cross-Links

• PubChem: 15160715
• NPASS: NPC218164
• LOTUS: LTS0176540
• wikiData: Q104401715