2,4,18-Trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one

Details

• Internal ID: dd00a51e-2621-428d-b19f-6e1541e6d83b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
• InChI: InChI=1S/C17H10O7/c18-7-2-1-3-8-11(7)14(19)12-9(23-8)6-10-13(15(12)20)17(21)4-5-22-16(17)24-10/h1-6,16,18,20-21H
• InChI Key: HNNJFXGWJORXCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀O₇
• Molecular Weight: 326.26 g/mol
• Exact Mass: 326.04265265 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 7
• 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	+	0.9625	96.25%
Caco-2	-	0.8023	80.23%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6500	65.00%
OATP2B1 inhibitior	-	0.6986	69.86%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.8298	82.98%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8483	84.83%
P-glycoprotein inhibitior	-	0.5143	51.43%
P-glycoprotein substrate	-	0.7797	77.97%
CYP3A4 substrate	+	0.5779	57.79%
CYP2C9 substrate	-	0.7997	79.97%
CYP2D6 substrate	-	0.8549	85.49%
CYP3A4 inhibition	+	0.7379	73.79%
CYP2C9 inhibition	+	0.5371	53.71%
CYP2C19 inhibition	-	0.6501	65.01%
CYP2D6 inhibition	-	0.8256	82.56%
CYP1A2 inhibition	-	0.7059	70.59%
CYP2C8 inhibition	+	0.5118	51.18%
CYP inhibitory promiscuity	+	0.5438	54.38%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.3938	39.38%
Eye corrosion	-	0.9847	98.47%
Eye irritation	+	0.8014	80.14%
Skin irritation	-	0.5224	52.24%
Skin corrosion	-	0.9462	94.62%
Ames mutagenesis	+	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8302	83.02%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6328	63.28%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8026	80.26%
Acute Oral Toxicity (c)	II	0.5122	51.22%
Estrogen receptor binding	+	0.8965	89.65%
Androgen receptor binding	+	0.6899	68.99%
Thyroid receptor binding	+	0.5943	59.43%
Glucocorticoid receptor binding	+	0.8715	87.15%
Aromatase binding	+	0.8119	81.19%
PPAR gamma	+	0.8997	89.97%
Honey bee toxicity	-	0.8519	85.19%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9507	95.07%

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	98.39%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.23%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.84%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.49%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	90.10%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.58%	83.10%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.03%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	85.79%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.09%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.49%	94.00%
CHEMBL2581	P07339	Cathepsin D	83.34%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.13%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71438378
• LOTUS: LTS0106126
• wikiData: Q105030967