4,10,15-Trihydroxy-6,8,12,21-tetraoxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17-heptaen-2-one

Details

• Internal ID: 01d1506a-49fb-43e5-aedf-290954475689
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 4,10,15-trihydroxy-6,8,12,21-tetraoxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17-heptaen-2-one
• InChI: InChI=1S/C17H10O8/c18-7-3-1-2-6-4-22-15-10(19)9-11(20)16-17(24-5-23-16)12(21)13(9)25-14(15)8(6)7/h1-3,18,20-21H,4-5H2
• InChI Key: VSKVHHCOZSAZBL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀O₈
• Molecular Weight: 342.26 g/mol
• Exact Mass: 342.03756727 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9264	92.64%
Caco-2	-	0.8769	87.69%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7588	75.88%
OATP2B1 inhibitior	-	0.5648	56.48%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7046	70.46%
P-glycoprotein inhibitior	-	0.6188	61.88%
P-glycoprotein substrate	-	0.7807	78.07%
CYP3A4 substrate	+	0.5146	51.46%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8452	84.52%
CYP3A4 inhibition	+	0.5493	54.93%
CYP2C9 inhibition	+	0.6100	61.00%
CYP2C19 inhibition	+	0.5558	55.58%
CYP2D6 inhibition	-	0.5096	50.96%
CYP1A2 inhibition	+	0.5581	55.81%
CYP2C8 inhibition	-	0.7558	75.58%
CYP inhibitory promiscuity	+	0.5824	58.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4750	47.50%
Eye corrosion	-	0.9874	98.74%
Eye irritation	+	0.8694	86.94%
Skin irritation	-	0.6553	65.53%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	+	0.6463	64.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7488	74.88%
Micronuclear	+	0.8174	81.74%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.7874	78.74%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6255	62.55%
Acute Oral Toxicity (c)	III	0.4355	43.55%
Estrogen receptor binding	+	0.8075	80.75%
Androgen receptor binding	+	0.6732	67.32%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7766	77.66%
Aromatase binding	+	0.7177	71.77%
PPAR gamma	+	0.8917	89.17%
Honey bee toxicity	-	0.8771	87.71%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8759	87.59%

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	99.46%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.93%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.41%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.87%	93.99%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.07%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.86%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	89.43%	91.49%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.14%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	88.03%	94.73%
CHEMBL3959	P16083	Quinone reductase 2	84.17%	89.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.81%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.34%	99.15%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.30%	96.00%

Plants that contains it

• Iris bungei

Cross-Links

• PubChem: 10936784
• LOTUS: LTS0243494
• wikiData: Q104945370