Thalicminine

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	e7e05a1b-ab01-44b4-b99f-0edb0192e0ee
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one
SMILES (Canonical)	COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC
SMILES (Isomeric)	COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC
InChI	InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3
InChI Key	GOQUMRHFJDDYAU-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₁₅NO₆
Molecular Weight	365.30 g/mol
Exact Mass	365.08993720 g/mol
Topological Polar Surface Area (TPSA)	76.10 Å²
XlogP	3.30
Atomic LogP (AlogP)	3.20
H-Bond Acceptor	7
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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16408-77-8

8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 4,10,11-trimethoxy-

8H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one, 4,10,11-trimethoxy-

7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one

CHEMBL450614

C20H15NO6

DTXSID60167704

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	+	0.9827	98.27%
Caco-2	+	0.8496	84.96%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5384	53.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9560	95.60%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6188	61.88%
P-glycoprotein inhibitior	-	0.5102	51.02%
P-glycoprotein substrate	-	0.7478	74.78%
CYP3A4 substrate	+	0.5758	57.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7812	78.12%
CYP3A4 inhibition	+	0.8999	89.99%
CYP2C9 inhibition	-	0.6326	63.26%
CYP2C19 inhibition	+	0.7898	78.98%
CYP2D6 inhibition	-	0.7215	72.15%
CYP1A2 inhibition	+	0.8731	87.31%
CYP2C8 inhibition	-	0.5639	56.39%
CYP inhibitory promiscuity	+	0.9259	92.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5400	54.00%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.6092	60.92%
Skin irritation	-	0.8285	82.85%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	+	0.7236	72.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.3908	39.08%
Micronuclear	+	0.7174	71.74%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8220	82.20%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6515	65.15%
Acute Oral Toxicity (c)	III	0.5545	55.45%
Estrogen receptor binding	+	0.9067	90.67%
Androgen receptor binding	-	0.5390	53.90%
Thyroid receptor binding	+	0.8200	82.00%
Glucocorticoid receptor binding	+	0.9219	92.19%
Aromatase binding	+	0.6858	68.58%
PPAR gamma	+	0.7742	77.42%
Honey bee toxicity	-	0.8476	84.76%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6496	64.96%

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
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.28%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	96.17%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.10%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.90%	96.77%
CHEMBL5747	Q92793	CREB-binding protein	95.30%	95.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.85%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	91.95%	96.67%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	90.51%	82.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.92%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.78%	96.00%
CHEMBL2535	P11166	Glucose transporter	88.07%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.10%	93.10%
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	85.87%	86.79%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.72%	94.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.65%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.27%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.52%	85.14%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.78%	92.38%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.34%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.34%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.83%	93.99%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.78%	80.96%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.57%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.56%	94.45%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.42%	96.69%

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.

Thalictrum isopyroides

Thalictrum minus

Thalictrum simplex