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Latrunculin T

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 60aa5931-fa68-4da9-9518-54e983a4c019
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name (2Z,6Z,8S,11S,13E)-11-hydroxy-3,8-dimethyl-15-oxo-15-(2-oxo-3H-1,3-thiazol-4-yl)pentadeca-2,6,13-trienoic acid
SMILES (Canonical) CC(CCC(CC=CC(=O)C1=CSC(=O)N1)O)C=CCCC(=CC(=O)O)C
SMILES (Isomeric) C[C@@H](CC[C@@H](C/C=C/C(=O)C1=CSC(=O)N1)O)/C=C\CC/C(=C\C(=O)O)/C
InChI InChI=1S/C20H27NO5S/c1-14(6-3-4-7-15(2)12-19(24)25)10-11-16(22)8-5-9-18(23)17-13-27-20(26)21-17/h3,5-6,9,12-14,16,22H,4,7-8,10-11H2,1-2H3,(H,21,26)(H,24,25)/b6-3-,9-5+,15-12-/t14-,16-/m1/s1
InChI Key CFCOPHHGWOBNJM-FSDRDPJXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H27NO5S
Molecular Weight 393.50 g/mol
Exact Mass 393.16099414 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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(2Z,6Z,8S,11S,13E)-11-Hydroxy-3,8-dimethyl-15-oxo-15-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)pentadeca-2,6,13-trienoic acid
(2Z,6Z,8S,11S,13E)-11-hydroxy-3,8-dimethyl-15-oxo-15-(2-oxo-3H-thiazol-4-yl)pentadeca-2,6,13-trienoic acid
InChI=1/C20H27NO5S/c1-14(6-3-4-7-15(2)12-19(24)25)10-11-16(22)8-5-9-18(23)17-13-27-20(26)21-17/h3,5-6,9,12-14,16,22H,4,7-8,10-11H2,1-2H3,(H,21,26)(H,24,25)/b6-3-,9-5+,15-12

2D Structure

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2D Structure of Latrunculin T

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9638 96.38%
Caco-2 - 0.7182 71.82%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5903 59.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.5739 57.39%
P-glycoprotein inhibitior - 0.6301 63.01%
P-glycoprotein substrate - 0.6049 60.49%
CYP3A4 substrate + 0.5681 56.81%
CYP2C9 substrate + 0.8050 80.50%
CYP2D6 substrate - 0.8772 87.72%
CYP3A4 inhibition - 0.5838 58.38%
CYP2C9 inhibition - 0.7024 70.24%
CYP2C19 inhibition - 0.5888 58.88%
CYP2D6 inhibition - 0.8879 88.79%
CYP1A2 inhibition - 0.5935 59.35%
CYP2C8 inhibition - 0.7270 72.70%
CYP inhibitory promiscuity - 0.6500 65.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5711 57.11%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9699 96.99%
Skin irritation - 0.7634 76.34%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7764 77.64%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8281 82.81%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7197 71.97%
Mitochondrial toxicity + 0.7784 77.84%
Nephrotoxicity - 0.7845 78.45%
Acute Oral Toxicity (c) III 0.5949 59.49%
Estrogen receptor binding + 0.7281 72.81%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5100 51.00%
Glucocorticoid receptor binding + 0.6545 65.45%
Aromatase binding + 0.5752 57.52%
PPAR gamma - 0.5651 56.51%
Honey bee toxicity - 0.9121 91.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9824 98.24%

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 96.93% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.57% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.89% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.67% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.44% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.34% 93.00%
CHEMBL230 P35354 Cyclooxygenase-2 89.14% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.78% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 87.41% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.02% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.97% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.51% 93.03%
CHEMBL2061 P19793 Retinoid X receptor alpha 86.02% 91.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.01% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 84.27% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.14% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.95% 85.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.54% 80.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.44% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.34% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.80% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.25% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.65% 90.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.05% 92.29%

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.
There are no matching plants.

Cross-Links

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PubChem 15939613
LOTUS LTS0144047
wikiData Q104956323