13-Methyl-5,7,19,21-tetraoxa-14-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1,3,8,10,12(23),16,18(22)-heptaene

Details

• Internal ID: 9fb15390-76fe-42df-b23d-620d127e3015
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: 13-methyl-5,7,19,21-tetraoxa-14-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1,3,8,10,12(23),16,18(22)-heptaene
• InChI: InChI=1S/C19H15NO4/c1-9-12-2-10-3-14-15(22-7-21-14)5-13(10)18-17(12)11(6-20-9)4-16-19(18)24-8-23-16/h2-5,9,20H,6-8H2,1H3
• InChI Key: DDEQTZYHUHNJNO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₅NO₄
• Molecular Weight: 321.30 g/mol
• Exact Mass: 321.10010796 g/mol
• Topological Polar Surface Area (TPSA): 49.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7836	78.36%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4878	48.78%
OATP2B1 inhibitior	-	0.8662	86.62%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8561	85.61%
P-glycoprotein inhibitior	-	0.5233	52.33%
P-glycoprotein substrate	-	0.6313	63.13%
CYP3A4 substrate	+	0.5256	52.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4140	41.40%
CYP3A4 inhibition	-	0.5989	59.89%
CYP2C9 inhibition	-	0.6364	63.64%
CYP2C19 inhibition	+	0.5735	57.35%
CYP2D6 inhibition	+	0.7727	77.27%
CYP1A2 inhibition	+	0.8727	87.27%
CYP2C8 inhibition	-	0.5843	58.43%
CYP inhibitory promiscuity	+	0.7486	74.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5651	56.51%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9100	91.00%
Skin irritation	-	0.6294	62.94%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7141	71.41%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.7951	79.51%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6313	63.13%
Acute Oral Toxicity (c)	III	0.6762	67.62%
Estrogen receptor binding	+	0.8295	82.95%
Androgen receptor binding	+	0.6412	64.12%
Thyroid receptor binding	+	0.7585	75.85%
Glucocorticoid receptor binding	+	0.7960	79.60%
Aromatase binding	+	0.7087	70.87%
PPAR gamma	+	0.8617	86.17%
Honey bee toxicity	-	0.8327	83.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.3704	37.04%

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	97.52%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.25%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.06%	94.80%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	95.37%	80.96%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.39%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.89%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.64%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.63%	92.94%
CHEMBL2581	P07339	Cathepsin D	83.07%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.63%	93.40%
CHEMBL3384	Q16512	Protein kinase N1	82.01%	80.71%
CHEMBL1951	P21397	Monoamine oxidase A	81.63%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.45%	96.09%

Plants that contains it

• Guatteria goudotiana

Cross-Links

• PubChem: 101614964
• LOTUS: LTS0175387
• wikiData: Q104976292