5,16-Dimethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-4-ol

Details

• Internal ID: 64d51d78-6f93-4534-a4ca-210294120b50
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 5,16-dimethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-4-ol
• SMILES (Canonical): CN1CCC2=C(C=C(C=C2)OC)C3=CC(=C(C=C3CC1)OC)O
• SMILES (Isomeric): CN1CCC2=C(C=C(C=C2)OC)C3=CC(=C(C=C3CC1)OC)O
• InChI: InChI=1S/C19H23NO3/c1-20-8-6-13-4-5-15(22-2)11-16(13)17-12-18(21)19(23-3)10-14(17)7-9-20/h4-5,10-12,21H,6-9H2,1-3H3
• InChI Key: OCSPAHZJLGPXRF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₃
• Molecular Weight: 313.40 g/mol
• Exact Mass: 313.16779360 g/mol
• Topological Polar Surface Area (TPSA): 41.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 4
• 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	+	0.9792	97.92%
Caco-2	+	0.9439	94.39%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6134	61.34%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.6425	64.25%
P-glycoprotein inhibitior	-	0.5125	51.25%
P-glycoprotein substrate	-	0.6956	69.56%
CYP3A4 substrate	+	0.5479	54.79%
CYP2C9 substrate	+	0.7825	78.25%
CYP2D6 substrate	+	0.8432	84.32%
CYP3A4 inhibition	-	0.7577	75.77%
CYP2C9 inhibition	-	0.9296	92.96%
CYP2C19 inhibition	-	0.9002	90.02%
CYP2D6 inhibition	+	0.6400	64.00%
CYP1A2 inhibition	+	0.5088	50.88%
CYP2C8 inhibition	-	0.8597	85.97%
CYP inhibitory promiscuity	-	0.9487	94.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6556	65.56%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.8343	83.43%
Skin irritation	-	0.7392	73.92%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7083	70.83%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8839	88.39%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8658	86.58%
Acute Oral Toxicity (c)	III	0.5456	54.56%
Estrogen receptor binding	+	0.8677	86.77%
Androgen receptor binding	+	0.6754	67.54%
Thyroid receptor binding	+	0.6616	66.16%
Glucocorticoid receptor binding	+	0.7953	79.53%
Aromatase binding	+	0.6796	67.96%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.9539	95.39%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8888	88.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL4208	P20618	Proteasome component C5	96.93%	90.00%
CHEMBL2056	P21728	Dopamine D1 receptor	95.32%	91.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.95%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.67%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.77%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.38%	93.99%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.85%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.56%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.39%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.18%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.16%	91.49%
CHEMBL2535	P11166	Glucose transporter	88.62%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.87%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.43%	99.15%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.47%	91.03%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.02%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.21%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.51%	90.24%
CHEMBL5747	Q92793	CREB-binding protein	81.41%	95.12%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.75%	91.07%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.10%	90.95%
CHEMBL3820	P35557	Hexokinase type IV	80.06%	91.96%

Plants that contains it

• Aglaia odorata
• Cocculus laurifolius
• Phoenix dactylifera
• Solanum lasiocarpum

Cross-Links

• PubChem: 21768993
• NPASS: NPC217249
• LOTUS: LTS0230669
• wikiData: Q105189546