Batatifolin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	22ab1f05-31af-4f02-9883-0e7dfbaa5bdb
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids
IUPAC Name	5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES (Canonical)	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
SMILES (Isomeric)	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
InChI	InChI=1S/C16H12O7/c1-22-12-4-7(2-3-8(12)17)11-5-9(18)14-13(23-11)6-10(19)15(20)16(14)21/h2-6,17,19-21H,1H3
InChI Key	OZVBXGBZPZBKJO-UHFFFAOYSA-N
Popularity	8 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₁₂O₇
Molecular Weight	316.26 g/mol
Exact Mass	316.05830272 g/mol
Topological Polar Surface Area (TPSA)	116.00 Å²
XlogP	2.30
Atomic LogP (AlogP)	2.29
H-Bond Acceptor	7
H-Bond Donor	4
Rotatable Bonds	2

Synonyms

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Nodifloretin

23494-48-6

4',5,6,7-Tetrahydroxy-3'-methoxyflavone

Flavone, 4',5,6,7-tetrahydroxy-3'-methoxy-

5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one

starbld0027990

SCHEMBL6239788

DTXSID50178061

LMPK12111232

4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9095	90.95%
Caco-2	+	0.5604	56.04%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6297	62.97%
OATP2B1 inhibitior	+	0.5730	57.30%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9904	99.04%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7901	79.01%
P-glycoprotein inhibitior	-	0.8180	81.80%
P-glycoprotein substrate	-	0.8965	89.65%
CYP3A4 substrate	+	0.5119	51.19%
CYP2C9 substrate	-	0.6887	68.87%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	+	0.6330	63.30%
CYP2C9 inhibition	-	0.7982	79.82%
CYP2C19 inhibition	-	0.6361	63.61%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	+	0.9091	90.91%
CYP2C8 inhibition	+	0.8087	80.87%
CYP inhibitory promiscuity	+	0.7089	70.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	-	0.9790	97.90%
Eye irritation	+	0.7673	76.73%
Skin irritation	-	0.6006	60.06%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	-	0.6528	65.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.8026	80.26%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9054	90.54%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8566	85.66%
Acute Oral Toxicity (c)	III	0.6309	63.09%
Estrogen receptor binding	+	0.9130	91.30%
Androgen receptor binding	+	0.8641	86.41%
Thyroid receptor binding	+	0.6148	61.48%
Glucocorticoid receptor binding	+	0.9258	92.58%
Aromatase binding	+	0.7634	76.34%
PPAR gamma	+	0.8702	87.02%
Honey bee toxicity	-	0.8391	83.91%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.8562	85.62%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.78%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.84%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.88%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.85%	99.15%
CHEMBL2581	P07339	Cathepsin D	93.00%	98.95%
CHEMBL3194	P02766	Transthyretin	91.48%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.13%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.54%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.70%	89.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.28%	98.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.32%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.08%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	82.66%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.20%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.16%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.97%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Hansenia forbesii

Hansenia weberbaueriana

Kitagawia praeruptora