Platanin 3-methyl ether

Details

• Internal ID: f157d811-c473-42de-91af-4fde6bffd2e7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids
• IUPAC Name: 5,7,8-trihydroxy-3-methoxy-6-methyl-2-phenylchromen-4-one
• SMILES (Canonical): CC1=C(C2=C(C(=C1O)O)OC(=C(C2=O)OC)C3=CC=CC=C3)O
• SMILES (Isomeric): CC1=C(C2=C(C(=C1O)O)OC(=C(C2=O)OC)C3=CC=CC=C3)O
• InChI: InChI=1S/C17H14O6/c1-8-11(18)10-13(20)17(22-2)15(9-6-4-3-5-7-9)23-16(10)14(21)12(8)19/h3-7,18-19,21H,1-2H3
• InChI Key: IFIXOQWXDOUKGO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• LMPK12113083

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8965	89.65%
Caco-2	-	0.5731	57.31%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6457	64.57%
OATP2B1 inhibitior	-	0.5785	57.85%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.9828	98.28%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6504	65.04%
P-glycoprotein inhibitior	-	0.4612	46.12%
P-glycoprotein substrate	-	0.9167	91.67%
CYP3A4 substrate	-	0.5302	53.02%
CYP2C9 substrate	-	0.6600	66.00%
CYP2D6 substrate	-	0.8464	84.64%
CYP3A4 inhibition	+	0.6914	69.14%
CYP2C9 inhibition	-	0.8489	84.89%
CYP2C19 inhibition	-	0.6694	66.94%
CYP2D6 inhibition	-	0.8174	81.74%
CYP1A2 inhibition	+	0.8416	84.16%
CYP2C8 inhibition	+	0.5413	54.13%
CYP inhibitory promiscuity	+	0.6916	69.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	-	0.9801	98.01%
Eye irritation	+	0.6358	63.58%
Skin irritation	-	0.6619	66.19%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6409	64.09%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9068	90.68%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6124	61.24%
Acute Oral Toxicity (c)	III	0.5234	52.34%
Estrogen receptor binding	+	0.6991	69.91%
Androgen receptor binding	+	0.6645	66.45%
Thyroid receptor binding	+	0.5757	57.57%
Glucocorticoid receptor binding	+	0.8211	82.11%
Aromatase binding	+	0.6766	67.66%
PPAR gamma	+	0.7759	77.59%
Honey bee toxicity	-	0.9205	92.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8835	88.35%

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	98.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.65%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.89%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.82%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.80%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.44%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.28%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.28%	89.00%
CHEMBL3959	P16083	Quinone reductase 2	83.95%	89.49%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	81.65%	98.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.13%	99.15%

Plants that contains it

• Carthamus arborescens
• Cephalotaxus fortunei

Cross-Links

• PubChem: 44259908
• NPASS: NPC222439