Platanin

Details

• Internal ID: 594e8a08-fb34-4fa5-b07c-161260c2f084
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,7,8-tetrahydroxy-6-methyl-2-phenylchromen-4-one
• InChI: InChI=1S/C16H12O6/c1-7-10(17)9-12(19)14(21)15(8-5-3-2-4-6-8)22-16(9)13(20)11(7)18/h2-6,17-18,20-21H,1H3
• InChI Key: JPYBEETXHUPGHX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• JPYBEETXHUPGHX-UHFFFAOYSA-N
• 4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-6-methyl-2-phenyl-
• LMPK12113082
• 3,5,7,8-Tetrahydroxy-6-methyl-2-phenyl-4H-chromen-4-one #
• (4H)1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-6-methyl-2-phenyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9215	92.15%
Caco-2	-	0.7518	75.18%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6668	66.68%
OATP2B1 inhibitior	-	0.6781	67.81%
OATP1B1 inhibitior	+	0.8805	88.05%
OATP1B3 inhibitior	+	0.9805	98.05%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7725	77.25%
P-glycoprotein inhibitior	-	0.7030	70.30%
P-glycoprotein substrate	-	0.9025	90.25%
CYP3A4 substrate	-	0.5767	57.67%
CYP2C9 substrate	-	0.6747	67.47%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	+	0.6045	60.45%
CYP2C9 inhibition	-	0.7238	72.38%
CYP2C19 inhibition	-	0.9042	90.42%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	+	0.9469	94.69%
CYP2C8 inhibition	-	0.5635	56.35%
CYP inhibitory promiscuity	+	0.6096	60.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9887	98.87%
Eye irritation	+	0.7832	78.32%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8763	87.63%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7928	79.28%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6658	66.58%
skin sensitisation	-	0.8136	81.36%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5823	58.23%
Acute Oral Toxicity (c)	III	0.4534	45.34%
Estrogen receptor binding	+	0.6915	69.15%
Androgen receptor binding	+	0.6059	60.59%
Thyroid receptor binding	+	0.5735	57.35%
Glucocorticoid receptor binding	+	0.8860	88.60%
Aromatase binding	+	0.7152	71.52%
PPAR gamma	+	0.8746	87.46%
Honey bee toxicity	-	0.9469	94.69%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9153	91.53%

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	97.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.57%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.38%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.18%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.64%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.50%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.58%	95.50%
CHEMBL3959	P16083	Quinone reductase 2	82.91%	89.49%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.41%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 627136
• LOTUS: LTS0147990
• wikiData: Q104251184