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Thailandamide lactone

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 e13694fa-238a-445c-8c52-07fb05bcc3d3
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name (E)-7-hydroxy-N-[(3E,5E,7E,10Z,12E,14E,16E,18E)-11-hydroxy-19-[(2S,3S,4R)-3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl]-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H55NO8/c1-30(14-10-11-27-43(6)40(51-7)34(5)42(50)52-43)15-12-19-38(47)29-39(48)20-13-16-31(2)21-22-33(4)44-41(49)32(3)17-8-9-18-37(46)28-35-23-25-36(45)26-24-35/h8-16,19-27,29,32-34,37,40,45-47H,17-18,28H2,1-7H3,(H,44,49)/b9-8+,14-10+,19-12+,20-13+,22-21+,27-11+,30-15+,31-16+,38-29-/t32?,33?,34-,37?,40+,43+/m1/s1
InChI Key TXLZSYDNMDHWLZ-HOZUMRSTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H55NO8
Molecular Weight 713.90 g/mol
Exact Mass 713.39276771 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.42
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 19

Synonyms

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DTXSID201043982
1253291-39-2

2D Structure

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2D Structure of Thailandamide lactone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9702 97.02%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5230 52.30%
OATP2B1 inhibitior + 0.7174 71.74%
OATP1B1 inhibitior + 0.7906 79.06%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.7806 78.06%
P-glycoprotein substrate + 0.7163 71.63%
CYP3A4 substrate + 0.7157 71.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.6798 67.98%
CYP2C9 inhibition - 0.7990 79.90%
CYP2C19 inhibition - 0.8238 82.38%
CYP2D6 inhibition - 0.8879 88.79%
CYP1A2 inhibition - 0.8661 86.61%
CYP2C8 inhibition + 0.7220 72.20%
CYP inhibitory promiscuity - 0.7570 75.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8928 89.28%
Carcinogenicity (trinary) Non-required 0.4621 46.21%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.7764 77.64%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7473 74.73%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5949 59.49%
skin sensitisation - 0.8296 82.96%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4651 46.51%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.8459 84.59%
Thyroid receptor binding + 0.6562 65.62%
Glucocorticoid receptor binding + 0.7629 76.29%
Aromatase binding + 0.5301 53.01%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.7251 72.51%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9357 93.57%

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
CHEMBL2581 P07339 Cathepsin D 99.10% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.30% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.96% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.89% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 93.46% 83.82%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.33% 91.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.94% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.70% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.35% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.23% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.21% 85.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.89% 80.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.30% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.34% 91.07%
CHEMBL2514 O95665 Neurotensin receptor 2 84.20% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.94% 89.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.62% 85.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.11% 92.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.80% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 81.27% 94.73%
CHEMBL1255126 O15151 Protein Mdm4 80.85% 90.20%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.64% 85.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.31% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102047101
LOTUS LTS0034253
wikiData Q75057800