Cristatein

Details

• Internal ID: 210aa0ec-1784-4640-86fa-48b25b7238e6
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones
• IUPAC Name: 5-hydroxy-6-(hydroxymethyl)-7-methoxy-3-(2-methoxyphenyl)chromen-4-one
• InChI: InChI=1S/C18H16O6/c1-22-13-6-4-3-5-10(13)12-9-24-15-7-14(23-2)11(8-19)17(20)16(15)18(12)21/h3-7,9,19-20H,8H2,1-2H3
• InChI Key: NSHYZOCNHSUWLL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9407	94.07%
Caco-2	+	0.6640	66.40%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7748	77.48%
OATP2B1 inhibitior	-	0.5768	57.68%
OATP1B1 inhibitior	+	0.8588	85.88%
OATP1B3 inhibitior	+	0.8294	82.94%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6945	69.45%
P-glycoprotein inhibitior	+	0.6890	68.90%
P-glycoprotein substrate	-	0.6474	64.74%
CYP3A4 substrate	+	0.5661	56.61%
CYP2C9 substrate	-	0.6235	62.35%
CYP2D6 substrate	-	0.8293	82.93%
CYP3A4 inhibition	-	0.5499	54.99%
CYP2C9 inhibition	+	0.5288	52.88%
CYP2C19 inhibition	+	0.6246	62.46%
CYP2D6 inhibition	-	0.8830	88.30%
CYP1A2 inhibition	+	0.6658	66.58%
CYP2C8 inhibition	+	0.5757	57.57%
CYP inhibitory promiscuity	+	0.8176	81.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7648	76.48%
Eye corrosion	-	0.9834	98.34%
Eye irritation	+	0.7320	73.20%
Skin irritation	-	0.8116	81.16%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5789	57.89%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9021	90.21%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5646	56.46%
Acute Oral Toxicity (c)	III	0.6772	67.72%
Estrogen receptor binding	+	0.9192	91.92%
Androgen receptor binding	+	0.7557	75.57%
Thyroid receptor binding	+	0.6165	61.65%
Glucocorticoid receptor binding	+	0.8302	83.02%
Aromatase binding	+	0.8520	85.20%
PPAR gamma	+	0.7999	79.99%
Honey bee toxicity	-	0.8456	84.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8290	82.90%

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	98.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.17%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.75%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.63%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.58%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.61%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	86.40%	90.20%
CHEMBL2535	P11166	Glucose transporter	84.68%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.81%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.34%	96.09%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	81.02%	98.21%
CHEMBL4208	P20618	Proteasome component C5	80.91%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101418138
• LOTUS: LTS0115211
• wikiData: Q105185062