Matteuorien

Details

• Internal ID: 98133b3a-b868-4b69-be0f-0e05ea712b70
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 5,7-dihydroxy-6,8-dimethyl-2-phenylchromen-4-one
• SMILES (Canonical): CC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)C)O
• SMILES (Isomeric): CC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)C)O
• InChI: InChI=1S/C17H14O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-8,19-20H,1-2H3
• InChI Key: IHCSYRDYLHMMRU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₄
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 5,7-dihydroxy-6,8-dimethyl-2-phenylchromen-4-one
• 6,8-dimethylchrysin
• SCHEMBL10013320
• CHEBI:193290
• LMPK12110175

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9692	96.92%
Caco-2	+	0.5873	58.73%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7964	79.64%
OATP2B1 inhibitior	-	0.7087	70.87%
OATP1B1 inhibitior	+	0.8500	85.00%
OATP1B3 inhibitior	+	0.8429	84.29%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6774	67.74%
P-glycoprotein inhibitior	-	0.5622	56.22%
P-glycoprotein substrate	-	0.9378	93.78%
CYP3A4 substrate	-	0.5774	57.74%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	+	0.8116	81.16%
CYP2C9 inhibition	+	0.8167	81.67%
CYP2C19 inhibition	+	0.7890	78.90%
CYP2D6 inhibition	-	0.8830	88.30%
CYP1A2 inhibition	+	0.9473	94.73%
CYP2C8 inhibition	-	0.6520	65.20%
CYP inhibitory promiscuity	+	0.8054	80.54%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7003	70.03%
Eye corrosion	-	0.9883	98.83%
Eye irritation	+	0.6456	64.56%
Skin irritation	-	0.5773	57.73%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.5164	51.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6828	68.28%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.7092	70.92%
skin sensitisation	-	0.8905	89.05%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8088	80.88%
Acute Oral Toxicity (c)	III	0.6444	64.44%
Estrogen receptor binding	+	0.8852	88.52%
Androgen receptor binding	+	0.8599	85.99%
Thyroid receptor binding	+	0.6883	68.83%
Glucocorticoid receptor binding	+	0.8485	84.85%
Aromatase binding	+	0.8041	80.41%
PPAR gamma	+	0.8146	81.46%
Honey bee toxicity	-	0.9200	92.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9398	93.98%

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	97.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.50%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.27%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.48%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.23%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.05%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.34%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.94%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.65%	95.50%

Plants that contains it

• Alnus cordata
• Aloe deltoideodonta
• Bauhinia purpurea
• Crinum latifolium
• Desmos chinensis
• Garcinia livingstonei
• Hemionitis aschenborniana
• Leitneria floridana
• Thermopsis mollis

Cross-Links

• PubChem: 10401497
• NPASS: NPC231820
• LOTUS: LTS0256891
• wikiData: Q104403660