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Thalmethine

Table of Contents

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 a8739044-6977-4fbe-b289-74db95914aa6
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-26-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)OC)OC
InChI InChI=1S/C36H36N2O6/c1-38-14-12-24-19-33(41-3)35(42-4)36-34(24)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-26-20-31(40-2)32(44-36)18-23(26)11-13-37-27/h5-10,17-20,28,39H,11-16H2,1-4H3
InChI Key XYCPAFFKEUHURW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36N2O6
Molecular Weight 592.70 g/mol
Exact Mass 592.25733687 g/mol
Topological Polar Surface Area (TPSA) 82.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.68
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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eferred name)
NSC104944
STL566359
AKOS037623722
NSC-104944
3729-83-7
10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.1~7,11~.1~13,17~.1~23,27~.0~3,8~.0~21,35~]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-26-ol (non-pr

2D Structure

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2D Structure of Thalmethine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7901 79.01%
Caco-2 - 0.5600 56.00%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4703 47.03%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.9093 90.93%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9948 99.48%
P-glycoprotein inhibitior + 0.9516 95.16%
P-glycoprotein substrate + 0.6913 69.13%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 0.6166 61.66%
CYP2D6 substrate + 0.4532 45.32%
CYP3A4 inhibition - 0.6487 64.87%
CYP2C9 inhibition - 0.9224 92.24%
CYP2C19 inhibition - 0.8854 88.54%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.9002 90.02%
CYP2C8 inhibition + 0.6299 62.99%
CYP inhibitory promiscuity - 0.9777 97.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6411 64.11%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9517 95.17%
Skin irritation - 0.7673 76.73%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8441 84.41%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8702 87.02%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8200 82.00%
Acute Oral Toxicity (c) III 0.7326 73.26%
Estrogen receptor binding + 0.8295 82.95%
Androgen receptor binding + 0.6939 69.39%
Thyroid receptor binding + 0.7111 71.11%
Glucocorticoid receptor binding + 0.8401 84.01%
Aromatase binding + 0.6712 67.12%
PPAR gamma + 0.6738 67.38%
Honey bee toxicity - 0.7718 77.18%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.8151 81.51%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.59% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.56% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.35% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 93.18% 96.76%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.97% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.58% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 91.49% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.37% 93.40%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.21% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.12% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 91.10% 91.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.98% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.76% 98.95%
CHEMBL5747 Q92793 CREB-binding protein 89.04% 95.12%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.00% 93.99%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.67% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.60% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.40% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.44% 94.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 87.40% 82.67%
CHEMBL2535 P11166 Glucose transporter 87.13% 98.75%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.72% 91.79%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.25% 80.78%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.02% 90.95%
CHEMBL4208 P20618 Proteasome component C5 83.22% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.35% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.19% 100.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.66% 95.53%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.28% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.08% 89.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.87% 96.86%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.76% 97.47%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.33% 96.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.19% 90.71%

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 minus

Cross-Links

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PubChem 266506
LOTUS LTS0270195
wikiData Q104395910