13,14-Dimethoxy-8-methyl-17-oxa-8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),11,13,15-hexaen-2-ol

Details

• Internal ID: 40af204c-9b48-4fe3-aebe-e52ca2e6e3eb
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 13,14-dimethoxy-8-methyl-17-oxa-8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),11,13,15-hexaen-2-ol
• SMILES (Canonical): CN1CCC2=C3C(C1)C4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
• SMILES (Isomeric): CN1CCC2=C3C(C1)C4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC
• InChI: InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(10-20)12-8-16(22-2)17(23-3)9-15(12)24-19/h4-5,8-9,13,21H,6-7,10H2,1-3H3
• InChI Key: JYOYDZWOFLLISF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁NO₄
• Molecular Weight: 327.40 g/mol
• Exact Mass: 327.14705815 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8797	87.97%
Caco-2	+	0.9162	91.62%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5036	50.36%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9397	93.97%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6606	66.06%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.5221	52.21%
CYP3A4 substrate	+	0.6265	62.65%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	+	0.7732	77.32%
CYP3A4 inhibition	-	0.8142	81.42%
CYP2C9 inhibition	-	0.9354	93.54%
CYP2C19 inhibition	-	0.9221	92.21%
CYP2D6 inhibition	-	0.8243	82.43%
CYP1A2 inhibition	-	0.8113	81.13%
CYP2C8 inhibition	-	0.6967	69.67%
CYP inhibitory promiscuity	-	0.9787	97.87%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6848	68.48%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9643	96.43%
Skin irritation	-	0.7774	77.74%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7350	73.50%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.7572	75.72%
skin sensitisation	-	0.8710	87.10%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8960	89.60%
Acute Oral Toxicity (c)	III	0.6657	66.57%
Estrogen receptor binding	+	0.5758	57.58%
Androgen receptor binding	+	0.6044	60.44%
Thyroid receptor binding	+	0.6679	66.79%
Glucocorticoid receptor binding	+	0.7561	75.61%
Aromatase binding	+	0.5685	56.85%
PPAR gamma	+	0.7747	77.47%
Honey bee toxicity	-	0.8872	88.72%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8192	81.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.16%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.97%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	98.58%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	97.35%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.82%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	96.36%	91.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.12%	93.99%
CHEMBL2056	P21728	Dopamine D1 receptor	93.51%	91.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.18%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	89.20%	95.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.53%	91.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.76%	98.75%
CHEMBL2581	P07339	Cathepsin D	86.33%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.05%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.01%	90.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.26%	82.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.16%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.61%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.38%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.91%	89.62%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.78%	90.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.35%	100.00%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.28%	95.70%

Plants that contains it

• Sarcocapnos crassifolia

Cross-Links

• PubChem: 11056513
• LOTUS: LTS0018272
• wikiData: Q105137138