Thalfine

Details

• Internal ID: 3f10fbed-2acf-43f2-917e-1e91d7634e4d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (25S)-8,17,18,30-tetramethoxy-24-methyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8,13,16(21),17,19,27(38),28,30,33,36-tetradecaene
• SMILES (Canonical): CN1CCC2=C3C(=C(C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C8C(=C7OC)OCO8)O3)C=C5)OC)OC
• SMILES (Isomeric): CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NC=CC7=C6C(=C8C(=C7OC)OCO8)O3)C=C5)OC)OC
• InChI: InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(44-5)34(24)48-36-32-25(33(43-4)37-38(36)46-20-45-37)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1
• InChI Key: OSOKLEWJPLGVBW-NDEPHWFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₃₆N₂O₈
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.24716611 g/mol
• Topological Polar Surface Area (TPSA): 90.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 7.26
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Thalphine
• 27764-05-2
• 4H-2,3,7-(1,3)Butadien(1)yl(4)ylidene-15,18-etheno-9,13-metheno-19H-(1,3)dioxolo(4,5-x)pyrido(2,3,4-tu)-1,14,6-benzodioxaazacyclodocosine, 5,6,7,8-tetrahydro-12,23,32,33-tetramethoxy-6-methyl-, (S)-
• DTXSID10182104

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9397	93.97%
Caco-2	+	0.5096	50.96%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4291	42.91%
OATP2B1 inhibitior	-	0.7075	70.75%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9593	95.93%
P-glycoprotein substrate	+	0.7345	73.45%
CYP3A4 substrate	+	0.6942	69.42%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	+	0.5125	51.25%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8245	82.45%
CYP2C19 inhibition	-	0.5064	50.64%
CYP2D6 inhibition	-	0.6248	62.48%
CYP1A2 inhibition	-	0.6654	66.54%
CYP2C8 inhibition	+	0.7523	75.23%
CYP inhibitory promiscuity	+	0.5955	59.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5619	56.19%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9504	95.04%
Skin irritation	-	0.8044	80.44%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9445	94.45%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	-	0.8791	87.91%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8638	86.38%
Acute Oral Toxicity (c)	III	0.7694	76.94%
Estrogen receptor binding	+	0.7717	77.17%
Androgen receptor binding	+	0.7049	70.49%
Thyroid receptor binding	+	0.7679	76.79%
Glucocorticoid receptor binding	+	0.8784	87.84%
Aromatase binding	+	0.5985	59.85%
PPAR gamma	+	0.6656	66.56%
Honey bee toxicity	-	0.7022	70.22%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.8918	89.18%

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	99.27%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.75%	85.14%
CHEMBL5747	Q92793	CREB-binding protein	98.68%	95.12%
CHEMBL4302	P08183	P-glycoprotein 1	96.91%	92.98%
CHEMBL2535	P11166	Glucose transporter	95.46%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.70%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.62%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.26%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.48%	93.99%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	92.47%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.98%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.87%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.33%	95.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.04%	82.38%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.67%	89.62%
CHEMBL2056	P21728	Dopamine D1 receptor	90.18%	91.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.83%	90.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.35%	97.31%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.07%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.88%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.77%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.58%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.55%	98.95%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.25%	94.03%
CHEMBL4208	P20618	Proteasome component C5	85.13%	90.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.42%	96.39%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.95%	93.40%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	82.91%	98.33%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.61%	92.38%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	81.24%	96.69%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.29%	91.43%

Plants that contains it

• Thalictrum foetidum

Cross-Links

• PubChem: 3084484
• LOTUS: LTS0067738
• wikiData: Q83052770