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Thalassospiramide G

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 95cb9605-c9c9-40de-a420-4dae6ec7affa
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name (Z)-N-[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(E,2R)-1-hydroxy-5-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]dec-3-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H51N5O8/c1-4-5-6-7-8-9-10-15-32(46)39-28(22-42)29(43)18-33(47)40-34(23(2)3)35(48)38-24(21-41)16-17-31(45)37-20-30(44)26-19-36-27-14-12-11-13-25(26)27/h9-14,16-17,19,23-24,28-29,34,36,41-43H,4-8,15,18,20-22H2,1-3H3,(H,37,45)(H,38,48)(H,39,46)(H,40,47)/b10-9-,17-16+/t24-,28+,29+,34+/m1/s1
InChI Key MAWWHIDXIGOQDF-PJEXCTIDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H51N5O8
Molecular Weight 669.80 g/mol
Exact Mass 669.37376360 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thalassospiramide G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9843 98.43%
Caco-2 - 0.8783 87.83%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6342 63.42%
OATP2B1 inhibitior + 0.5672 56.72%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.7685 76.85%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9338 93.38%
P-glycoprotein inhibitior + 0.7176 71.76%
P-glycoprotein substrate + 0.8099 80.99%
CYP3A4 substrate + 0.6976 69.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.5775 57.75%
CYP2C9 inhibition - 0.8439 84.39%
CYP2C19 inhibition - 0.8204 82.04%
CYP2D6 inhibition - 0.8565 85.65%
CYP1A2 inhibition - 0.8571 85.71%
CYP2C8 inhibition + 0.7063 70.63%
CYP inhibitory promiscuity - 0.7866 78.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6551 65.51%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.7862 78.62%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5059 50.59%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5811 58.11%
skin sensitisation - 0.8830 88.30%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6174 61.74%
Acute Oral Toxicity (c) III 0.6503 65.03%
Estrogen receptor binding + 0.8080 80.80%
Androgen receptor binding + 0.6945 69.45%
Thyroid receptor binding + 0.5757 57.57%
Glucocorticoid receptor binding + 0.6483 64.83%
Aromatase binding + 0.6171 61.71%
PPAR gamma + 0.7442 74.42%
Honey bee toxicity - 0.8472 84.72%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6034 60.34%
Fish aquatic toxicity + 0.8681 86.81%

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 99.90% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.35% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.22% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 95.64% 87.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.98% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 94.55% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.19% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.49% 97.29%
CHEMBL1781 P11387 DNA topoisomerase I 92.00% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.88% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.38% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.06% 92.08%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.60% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.06% 89.00%
CHEMBL2535 P11166 Glucose transporter 89.92% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.76% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.73% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.59% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.55% 96.67%
CHEMBL3776 Q14790 Caspase-8 89.25% 97.06%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 88.62% 89.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.31% 91.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.82% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.81% 99.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.68% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 85.25% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.98% 85.94%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.95% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.32% 96.90%
CHEMBL3891 P07384 Calpain 1 83.92% 93.04%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.74% 83.10%
CHEMBL3524 P56524 Histone deacetylase 4 82.60% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 81.83% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.68% 98.33%
CHEMBL5028 O14672 ADAM10 81.34% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.64% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.62% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 80.53% 98.03%

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 139583866
LOTUS LTS0186404
wikiData Q75068545