Isoplatanin

Details

• Internal ID: b80bda1f-cfd8-4689-b7d5-9868271f4aba
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,6,7-tetrahydroxy-8-methyl-2-phenylchromen-4-one
• SMILES (Canonical): CC1=C(C(=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O)O
• SMILES (Isomeric): CC1=C(C(=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O)O
• InChI: InChI=1S/C16H12O6/c1-7-10(17)13(20)11(18)9-12(19)14(21)16(22-15(7)9)8-5-3-2-4-6-8/h2-6,17-18,20-21H,1H3
• InChI Key: RQBAJFCXGFVZFU-UHFFFAOYSA-N
• Popularity: 0 references 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

• LMPK12112801

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9215	92.15%
Caco-2	-	0.9081	90.81%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6668	66.68%
OATP2B1 inhibitior	-	0.5491	54.91%
OATP1B1 inhibitior	+	0.8777	87.77%
OATP1B3 inhibitior	+	0.9805	98.05%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7306	73.06%
P-glycoprotein inhibitior	-	0.7744	77.44%
P-glycoprotein substrate	-	0.8848	88.48%
CYP3A4 substrate	-	0.5510	55.10%
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	-	0.5843	58.43%
CYP inhibitory promiscuity	+	0.6096	60.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9887	98.87%
Eye irritation	+	0.7004	70.04%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8763	87.63%
Ames mutagenesis	+	0.5163	51.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7989	79.89%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6816	68.16%
skin sensitisation	-	0.8136	81.36%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5589	55.89%
Acute Oral Toxicity (c)	III	0.4534	45.34%
Estrogen receptor binding	+	0.7687	76.87%
Androgen receptor binding	+	0.5937	59.37%
Thyroid receptor binding	-	0.5071	50.71%
Glucocorticoid receptor binding	+	0.8599	85.99%
Aromatase binding	+	0.7342	73.42%
PPAR gamma	+	0.8456	84.56%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
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
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.98%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.19%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.81%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.31%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.96%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.81%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.32%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.03%	93.65%

Plants that contains it

• Glycyrrhiza uralensis

Cross-Links

• PubChem: 14036039
• LOTUS: LTS0101151
• wikiData: Q105111783