6-Formyl-isoophiopogonanone B

Details

• Internal ID: 0cda47e6-a020-45ae-b5a2-1c00a3ef8600
• Taxonomy: Phenylpropanoids and polyketides > Homoisoflavonoids > Homoisoflavans > Homoisoflavanones
• IUPAC Name: 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-2,3-dihydrochromene-6-carbaldehyde
• InChI: InChI=1S/C19H18O6/c1-10-16(21)14(8-20)18(23)15-17(22)12(9-25-19(10)15)7-11-3-5-13(24-2)6-4-11/h3-6,8,12,21,23H,7,9H2,1-2H3
• InChI Key: UCWGBMJSELERSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.66
• 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	+	0.8823	88.23%
Caco-2	+	0.7145	71.45%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7597	75.97%
OATP2B1 inhibitior	-	0.7234	72.34%
OATP1B1 inhibitior	+	0.8329	83.29%
OATP1B3 inhibitior	+	0.8584	85.84%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6701	67.01%
P-glycoprotein inhibitior	-	0.6630	66.30%
P-glycoprotein substrate	-	0.6916	69.16%
CYP3A4 substrate	+	0.5994	59.94%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.7875	78.75%
CYP3A4 inhibition	-	0.6332	63.32%
CYP2C9 inhibition	+	0.7063	70.63%
CYP2C19 inhibition	+	0.6457	64.57%
CYP2D6 inhibition	-	0.7904	79.04%
CYP1A2 inhibition	+	0.7584	75.84%
CYP2C8 inhibition	+	0.5357	53.57%
CYP inhibitory promiscuity	+	0.7396	73.96%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7579	75.79%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.7177	71.77%
Skin irritation	-	0.8212	82.12%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6599	65.99%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.5862	58.62%
skin sensitisation	-	0.8918	89.18%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7723	77.23%
Acute Oral Toxicity (c)	III	0.7259	72.59%
Estrogen receptor binding	+	0.8681	86.81%
Androgen receptor binding	+	0.8203	82.03%
Thyroid receptor binding	-	0.4885	48.85%
Glucocorticoid receptor binding	+	0.8457	84.57%
Aromatase binding	+	0.5611	56.11%
PPAR gamma	+	0.7613	76.13%
Honey bee toxicity	-	0.8904	89.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9004	90.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.33%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.18%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.49%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.70%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.57%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.94%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	85.26%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.10%	93.40%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.69%	86.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.35%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.14%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.38%	92.62%
CHEMBL3820	P35557	Hexokinase type IV	80.37%	91.96%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.26%	86.33%

Plants that contains it

• Ophiopogon japonicus

Cross-Links

• PubChem: 162881771
• LOTUS: LTS0113616
• wikiData: Q105270187