OphiopogonanoneA

Details

• Internal ID: 146abbde-c72c-48ae-82c1-f469b33b7e6e
• Taxonomy: Phenylpropanoids and polyketides > Homoisoflavonoids > Homoisoflavans > Homoisoflavanones
• IUPAC Name: (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3/t11-/m1/s1
• InChI Key: QBRLTNYECODTFP-LLVKDONJSA-N
• Popularity: 3 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: 3.40
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• OphiopogonanoneA
• HY-N6059
• AKOS040760609
• MS-24912
• CS-0032267
• E88613

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8902	89.02%
Caco-2	+	0.7510	75.10%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6990	69.90%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9058	90.58%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6770	67.70%
P-glycoprotein inhibitior	-	0.6369	63.69%
P-glycoprotein substrate	-	0.8063	80.63%
CYP3A4 substrate	+	0.5190	51.90%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8158	81.58%
CYP3A4 inhibition	+	0.7107	71.07%
CYP2C9 inhibition	+	0.5404	54.04%
CYP2C19 inhibition	+	0.5218	52.18%
CYP2D6 inhibition	-	0.7395	73.95%
CYP1A2 inhibition	-	0.5948	59.48%
CYP2C8 inhibition	-	0.7573	75.73%
CYP inhibitory promiscuity	+	0.7857	78.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5389	53.89%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.6586	65.86%
Skin irritation	-	0.7066	70.66%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6981	69.81%
Micronuclear	+	0.7474	74.74%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7247	72.47%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8073	80.73%
Acute Oral Toxicity (c)	III	0.6587	65.87%
Estrogen receptor binding	+	0.9494	94.94%
Androgen receptor binding	+	0.8053	80.53%
Thyroid receptor binding	+	0.5387	53.87%
Glucocorticoid receptor binding	+	0.7831	78.31%
Aromatase binding	+	0.6611	66.11%
PPAR gamma	+	0.7437	74.37%
Honey bee toxicity	-	0.9139	91.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9029	90.29%

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	97.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.11%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.48%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.25%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.95%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.07%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.86%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.39%	93.40%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.32%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.61%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.38%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.26%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.95%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.26%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	80.61%	91.49%

Plants that contains it

• Ophiopogon japonicus

Cross-Links

• PubChem: 92449512
• LOTUS: LTS0084548
• wikiData: Q105217966