Thalmelatine

Details

• Internal ID: 026db244-e327-4c47-aaaf-bd377db5721a
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (1R)-1-[[4,5-dimethoxy-2-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3OC4=C(C=C5C(=C4)CC6C7=C5C(=C(C=C7CCN6C)OC)OC)OC)OC)OC)O)OC
• InChI: InChI=1S/C40H46N2O8/c1-41-11-9-22-15-32(44-3)30(43)19-26(22)28(41)14-25-18-33(45-4)35(47-6)21-31(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(48-7)40(49-8)39(38)27(24)20-34(36)46-5/h15-21,28-29,43H,9-14H2,1-8H3/t28-,29?/m1/s1
• InChI Key: XNEFHBQMDWILRU-FICMROCWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆N₂O₈
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.32541643 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8904	89.04%
Caco-2	-	0.7044	70.44%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6280	62.80%
OATP2B1 inhibitior	-	0.5674	56.74%
OATP1B1 inhibitior	+	0.8718	87.18%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9931	99.31%
P-glycoprotein inhibitior	+	0.9239	92.39%
P-glycoprotein substrate	-	0.8697	86.97%
CYP3A4 substrate	+	0.6970	69.70%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	-	0.9701	97.01%
CYP2C19 inhibition	-	0.9648	96.48%
CYP2D6 inhibition	-	0.8366	83.66%
CYP1A2 inhibition	-	0.9026	90.26%
CYP2C8 inhibition	+	0.6701	67.01%
CYP inhibitory promiscuity	-	0.9534	95.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9248	92.48%
Skin irritation	-	0.7864	78.64%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8212	82.12%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6799	67.99%
skin sensitisation	-	0.9005	90.05%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.8054	80.54%
Estrogen receptor binding	+	0.7951	79.51%
Androgen receptor binding	+	0.7021	70.21%
Thyroid receptor binding	+	0.6150	61.50%
Glucocorticoid receptor binding	+	0.8303	83.03%
Aromatase binding	+	0.7040	70.40%
PPAR gamma	+	0.7019	70.19%
Honey bee toxicity	-	0.8093	80.93%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7939	79.39%

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	99.47%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	98.49%	91.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.90%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	97.87%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	95.41%	91.00%
CHEMBL2581	P07339	Cathepsin D	94.85%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.62%	89.62%
CHEMBL261	P00915	Carbonic anhydrase I	92.22%	96.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.01%	91.11%
CHEMBL3438	Q05513	Protein kinase C zeta	91.96%	88.48%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.21%	91.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.63%	99.17%
CHEMBL2535	P11166	Glucose transporter	89.43%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.01%	92.62%
CHEMBL4208	P20618	Proteasome component C5	88.85%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.68%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.53%	95.56%
CHEMBL5747	Q92793	CREB-binding protein	86.82%	95.12%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.15%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.52%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.42%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.40%	93.99%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.97%	95.17%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.93%	95.34%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.02%	93.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.21%	89.50%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.17%	92.38%

Plants that contains it

• Thalictrum foetidum
• Thalictrum minus
• Thalictrum revolutum

Cross-Links

• PubChem: 133562520
• LOTUS: LTS0216837
• wikiData: Q105331589