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Thalassospiramide D

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 3cf69f51-4749-4ec3-9ce3-09651a9e5bd2
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (Z)-N-[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]dec-3-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H65N5O9/c1-7-8-9-10-11-12-16-19-39(54)48-36(26-32-17-14-13-15-18-32)38(53)28-41(56)50-42(30(2)3)44(57)47-34-22-25-40(55)49-43(31(4)5)45(58)51(6)37(46(59)60-29-34)27-33-20-23-35(52)24-21-33/h12-18,20-25,30-31,34,36-38,42-43,52-53H,7-11,19,26-29H2,1-6H3,(H,47,57)(H,48,54)(H,49,55)(H,50,56)/b16-12-,25-22?/t34-,36+,37+,38+,42+,43+/m1/s1
InChI Key VGTTZFFUYDDVHW-NERWREARSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H65N5O9
Molecular Weight 832.00 g/mol
Exact Mass 831.47822867 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.04
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thalassospiramide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8494 84.94%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5131 51.31%
OATP2B1 inhibitior - 0.7017 70.17%
OATP1B1 inhibitior + 0.7918 79.18%
OATP1B3 inhibitior + 0.8740 87.40%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9129 91.29%
P-glycoprotein inhibitior + 0.7498 74.98%
P-glycoprotein substrate + 0.8617 86.17%
CYP3A4 substrate + 0.7352 73.52%
CYP2C9 substrate - 0.8171 81.71%
CYP2D6 substrate - 0.8709 87.09%
CYP3A4 inhibition + 0.9468 94.68%
CYP2C9 inhibition - 0.8677 86.77%
CYP2C19 inhibition - 0.8207 82.07%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.9092 90.92%
CYP2C8 inhibition + 0.7664 76.64%
CYP inhibitory promiscuity - 0.8871 88.71%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6296 62.96%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7887 78.87%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7463 74.63%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5539 55.39%
skin sensitisation - 0.8771 87.71%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6366 63.66%
Acute Oral Toxicity (c) III 0.7029 70.29%
Estrogen receptor binding + 0.8455 84.55%
Androgen receptor binding + 0.7384 73.84%
Thyroid receptor binding + 0.5813 58.13%
Glucocorticoid receptor binding + 0.7250 72.50%
Aromatase binding + 0.5453 54.53%
PPAR gamma + 0.8012 80.12%
Honey bee toxicity - 0.7828 78.28%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9856 98.56%

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 99.99% 98.95%
CHEMBL3891 P07384 Calpain 1 98.88% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.57% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.36% 90.08%
CHEMBL4072 P07858 Cathepsin B 98.17% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.00% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.89% 91.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.60% 94.66%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.01% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.84% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.78% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.89% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.03% 89.67%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 88.76% 95.52%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.76% 97.29%
CHEMBL1781 P11387 DNA topoisomerase I 88.57% 97.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.50% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.22% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 87.77% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.43% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.19% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.75% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.15% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.21% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 82.61% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.28% 95.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.77% 91.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.46% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.71% 96.37%
CHEMBL2535 P11166 Glucose transporter 80.68% 98.75%

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 139588199
LOTUS LTS0260333
wikiData Q105286055