11-Methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one

Details

• Internal ID: 23d68eab-2bb5-462d-97b6-1c2b5096ef3c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one
• InChI: InChI=1S/C18H12O5/c1-20-12-8-13-14(10-6-7-21-18(10)23-13)17-15(12)16(19)9-4-2-3-5-11(9)22-17/h2-8,10,18H,1H3
• InChI Key: BRGIZYRNCWHMPV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₅
• Molecular Weight: 308.30 g/mol
• Exact Mass: 308.06847348 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6303	63.03%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6988	69.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9897	98.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6507	65.07%
P-glycoprotein inhibitior	+	0.8549	85.49%
P-glycoprotein substrate	-	0.7456	74.56%
CYP3A4 substrate	+	0.6253	62.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8105	81.05%
CYP3A4 inhibition	+	0.8070	80.70%
CYP2C9 inhibition	+	0.8827	88.27%
CYP2C19 inhibition	+	0.9607	96.07%
CYP2D6 inhibition	+	0.7744	77.44%
CYP1A2 inhibition	+	0.9612	96.12%
CYP2C8 inhibition	+	0.5142	51.42%
CYP inhibitory promiscuity	+	0.9040	90.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.6372	63.72%
Eye corrosion	-	0.9167	91.67%
Eye irritation	-	0.7809	78.09%
Skin irritation	-	0.6331	63.31%
Skin corrosion	-	0.9773	97.73%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6358	63.58%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7248	72.48%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7169	71.69%
Acute Oral Toxicity (c)	II	0.3790	37.90%
Estrogen receptor binding	+	0.9226	92.26%
Androgen receptor binding	+	0.7961	79.61%
Thyroid receptor binding	-	0.5085	50.85%
Glucocorticoid receptor binding	+	0.7259	72.59%
Aromatase binding	+	0.8411	84.11%
PPAR gamma	+	0.6875	68.75%
Honey bee toxicity	-	0.7662	76.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	+	0.9648	96.48%

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	97.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.94%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.31%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.01%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.99%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.54%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.09%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.40%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.88%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.61%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.85%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.14%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73798354
• LOTUS: LTS0010767
• wikiData: Q104944785