Grantiodin

Details

• Internal ID: 6758e343-c7ca-4377-bf8b-d6692f7d289c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 2-(2,5-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
• InChI: InChI=1S/C20H20O8/c1-23-10-6-7-12(24-2)11(8-10)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3
• InChI Key: UUTKODMHZDAAAM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₈
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.11581759 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• LMPK12112797
• 5-hydroxy-3,6,7,2',5'-pentamethoxyflavone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.8311	83.11%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6857	68.57%
P-glycoprotein inhibitior	+	0.8910	89.10%
P-glycoprotein substrate	-	0.7469	74.69%
CYP3A4 substrate	+	0.5691	56.91%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.5748	57.48%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	+	0.5778	57.78%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.8530	85.30%
CYP2C8 inhibition	+	0.7697	76.97%
CYP inhibitory promiscuity	+	0.6103	61.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9793	97.93%
Eye irritation	+	0.6346	63.46%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	+	0.5236	52.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5077	50.77%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.7060	70.60%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7895	78.95%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.8756	87.56%
Androgen receptor binding	+	0.7254	72.54%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	+	0.7486	74.86%
Aromatase binding	+	0.7091	70.91%
PPAR gamma	+	0.7831	78.31%
Honey bee toxicity	-	0.8936	89.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.8902	89.02%

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	97.57%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.53%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.31%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.16%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.01%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.72%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.40%	99.15%
CHEMBL2535	P11166	Glucose transporter	87.17%	98.75%
CHEMBL2581	P07339	Cathepsin D	85.86%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	81.76%	90.20%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.44%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	80.66%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.13%	99.23%

Plants that contains it

• Iphiona grantioides

Cross-Links

• PubChem: 44259721
• LOTUS: LTS0095035
• wikiData: Q105279575