2-(14-methoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-12-yl)-N,N-dimethylethanamine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	547ecd03-b000-4904-927f-e664634df23e
Taxonomy	Alkaloids and derivatives > 6,6a-secoaporphines
IUPAC Name	2-(14-methoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-12-yl)-N,N-dimethylethanamine
SMILES (Canonical)	CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)CO2)OCO5)OC
SMILES (Isomeric)	CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)CO2)OCO5)OC
InChI	InChI=1S/C21H21NO4/c1-22(2)7-6-12-8-16(23-3)21-19-14(12)5-4-13-9-17-20(26-11-25-17)15(10-24-21)18(13)19/h4-5,8-9H,6-7,10-11H2,1-3H3
InChI Key	QWQBCZNSORFDRC-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₁NO₄
Molecular Weight	351.40 g/mol
Exact Mass	351.14705815 g/mol
Topological Polar Surface Area (TPSA)	40.20 Å²
XlogP	4.00
Atomic LogP (AlogP)	3.73
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9410	94.10%
Caco-2	+	0.9176	91.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4478	44.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7489	74.89%
P-glycoprotein inhibitior	+	0.6720	67.20%
P-glycoprotein substrate	+	0.5212	52.12%
CYP3A4 substrate	+	0.6347	63.47%
CYP2C9 substrate	-	0.6129	61.29%
CYP2D6 substrate	+	0.7342	73.42%
CYP3A4 inhibition	-	0.6931	69.31%
CYP2C9 inhibition	-	0.7307	73.07%
CYP2C19 inhibition	-	0.7400	74.00%
CYP2D6 inhibition	+	0.7141	71.41%
CYP1A2 inhibition	-	0.5702	57.02%
CYP2C8 inhibition	-	0.5636	56.36%
CYP inhibitory promiscuity	-	0.5462	54.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5892	58.92%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9288	92.88%
Skin irritation	-	0.7989	79.89%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7132	71.32%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8257	82.57%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8458	84.58%
Acute Oral Toxicity (c)	III	0.7206	72.06%
Estrogen receptor binding	+	0.7579	75.79%
Androgen receptor binding	+	0.5733	57.33%
Thyroid receptor binding	+	0.7404	74.04%
Glucocorticoid receptor binding	+	0.7733	77.33%
Aromatase binding	+	0.7346	73.46%
PPAR gamma	+	0.6548	65.48%
Honey bee toxicity	-	0.7333	73.33%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8530	85.30%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.98%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.61%	93.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.61%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.56%	92.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.01%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.29%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.77%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.44%	96.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	87.87%	85.49%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.61%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.65%	96.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.40%	89.62%
CHEMBL2535	P11166	Glucose transporter	86.10%	98.75%
CHEMBL2581	P07339	Cathepsin D	85.92%	98.95%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.55%	92.50%
CHEMBL4208	P20618	Proteasome component C5	83.49%	90.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.38%	89.44%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	82.76%	95.48%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.49%	92.38%
CHEMBL1255126	O15151	Protein Mdm4	80.49%	90.20%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.