14-Methoxy-3,5,10-trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one

Details

• Internal ID: 91125e9c-ef3f-4059-913a-1f7ffa3c8271
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 14-methoxy-3,5,10-trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
• InChI: InChI=1S/C17H10O5/c1-19-11-4-2-3-8-9(11)5-12-14-10(17(18)22-12)6-13-16(15(8)14)21-7-20-13/h2-6H,7H2,1H3
• InChI Key: ASQTZPBJZUYIJT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀O₅
• Molecular Weight: 294.26 g/mol
• Exact Mass: 294.05282342 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.26
• 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	+	0.9959	99.59%
Caco-2	+	0.8554	85.54%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7256	72.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9704	97.04%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8028	80.28%
P-glycoprotein inhibitior	-	0.6683	66.83%
P-glycoprotein substrate	-	0.7824	78.24%
CYP3A4 substrate	+	0.6104	61.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8022	80.22%
CYP3A4 inhibition	+	0.8804	88.04%
CYP2C9 inhibition	+	0.9420	94.20%
CYP2C19 inhibition	+	0.9468	94.68%
CYP2D6 inhibition	+	0.8372	83.72%
CYP1A2 inhibition	+	0.9136	91.36%
CYP2C8 inhibition	-	0.5779	57.79%
CYP inhibitory promiscuity	+	0.9072	90.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Warning	0.5263	52.63%
Eye corrosion	-	0.9479	94.79%
Eye irritation	+	0.9053	90.53%
Skin irritation	-	0.6946	69.46%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5602	56.02%
Micronuclear	+	0.7674	76.74%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5924	59.24%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5093	50.93%
Acute Oral Toxicity (c)	III	0.7752	77.52%
Estrogen receptor binding	+	0.8760	87.60%
Androgen receptor binding	+	0.6507	65.07%
Thyroid receptor binding	-	0.5075	50.75%
Glucocorticoid receptor binding	+	0.8602	86.02%
Aromatase binding	+	0.5903	59.03%
PPAR gamma	+	0.6690	66.90%
Honey bee toxicity	-	0.7617	76.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9365	93.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.88%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.71%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.14%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.45%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.82%	89.00%
CHEMBL2535	P11166	Glucose transporter	91.74%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.25%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.92%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.73%	93.99%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	90.68%	100.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.00%	82.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.57%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.52%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.51%	94.45%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	84.60%	92.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.38%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.57%	94.03%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.69%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.34%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	80.22%	94.73%

Plants that contains it

• Aristolochia indica

Cross-Links

• PubChem: 86061438
• LOTUS: LTS0043981
• wikiData: Q104918008