Thalmelatidine

Details

• Internal ID: b218164d-38e2-468a-9865-b9f789c0065e
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (6S)-6-[[2-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxyphenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline
• SMILES (Canonical): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC)OC
• InChI: InChI=1S/C42H48N2O10/c1-43-12-10-24-27(19-35(48-6)40-39(24)52-21-53-40)28(43)15-23-17-31(45-3)33(47-5)20-30(23)54-34-16-22-14-29-36-25(11-13-44(29)2)38(49-7)42(51-9)41(50-8)37(36)26(22)18-32(34)46-4/h16-20,28-29H,10-15,21H2,1-9H3/t28-,29-/m0/s1
• InChI Key: YYZACKWTIGSSRG-VMPREFPWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈N₂O₁₀
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.33089573 g/mol
• Topological Polar Surface Area (TPSA): 98.80 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.79
• H-Bond Acceptor: 12
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• 31199-55-0
• 4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((6,7,8,9-tetrahydro-4-methoxy-7-methyl-1,3-dioxolo(4,5-f)isoquinolin-6-yl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-
• DTXSID20185126

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8883	88.83%
Caco-2	-	0.6820	68.20%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3883	38.83%
OATP2B1 inhibitior	-	0.7062	70.62%
OATP1B1 inhibitior	+	0.8560	85.60%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9958	99.58%
P-glycoprotein inhibitior	+	0.9140	91.40%
P-glycoprotein substrate	-	0.6360	63.60%
CYP3A4 substrate	+	0.7086	70.86%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.6657	66.57%
CYP3A4 inhibition	-	0.5476	54.76%
CYP2C9 inhibition	-	0.8738	87.38%
CYP2C19 inhibition	-	0.6952	69.52%
CYP2D6 inhibition	-	0.5714	57.14%
CYP1A2 inhibition	-	0.8323	83.23%
CYP2C8 inhibition	+	0.6724	67.24%
CYP inhibitory promiscuity	-	0.5288	52.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9244	92.44%
Skin irritation	-	0.8182	81.82%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	+	0.7846	78.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.9117	91.17%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5076	50.76%
skin sensitisation	-	0.8828	88.28%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6260	62.60%
Acute Oral Toxicity (c)	III	0.7651	76.51%
Estrogen receptor binding	+	0.7717	77.17%
Androgen receptor binding	+	0.6855	68.55%
Thyroid receptor binding	+	0.6023	60.23%
Glucocorticoid receptor binding	+	0.8269	82.69%
Aromatase binding	+	0.6911	69.11%
PPAR gamma	+	0.6766	67.66%
Honey bee toxicity	-	0.7356	73.56%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9357	93.57%

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	99.10%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.37%	85.14%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.06%	95.17%
CHEMBL5747	Q92793	CREB-binding protein	94.51%	95.12%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.20%	91.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.04%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.10%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.98%	89.62%
CHEMBL217	P14416	Dopamine D2 receptor	92.76%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	91.29%	91.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.24%	92.62%
CHEMBL2581	P07339	Cathepsin D	91.07%	98.95%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	89.48%	90.95%
CHEMBL4208	P20618	Proteasome component C5	89.47%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.23%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.06%	89.50%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	86.76%	92.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.75%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.14%	99.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.04%	91.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.43%	91.11%
CHEMBL3438	Q05513	Protein kinase C zeta	84.22%	88.48%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	84.03%	96.86%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.97%	82.67%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	83.55%	83.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.47%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.43%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.25%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.51%	92.94%

Plants that contains it

• Thalictrum cultratum
• Thalictrum minus
• Thalictrum wangii

Cross-Links

• PubChem: 56842063
• LOTUS: LTS0042141
• wikiData: Q83056093