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Thalassospiramide C1

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 998a844e-e52c-4e5a-856a-bbfd19cf4e3e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2S)-3-(4-hydroxyphenyl)-1-[[(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]-1-oxopropan-2-yl]decanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H63N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h15-24,28-29,32,35-36,39-40,50-51H,7-14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)/t32-,35+,36+,39+,40+/m1/s1
InChI Key PSHAGCOWUBTMAT-JZLPEXKTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H63N5O9
Molecular Weight 806.00 g/mol
Exact Mass 805.46257860 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thalassospiramide C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8526 85.26%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5677 56.77%
OATP2B1 inhibitior - 0.7069 70.69%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.8954 89.54%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9735 97.35%
P-glycoprotein inhibitior + 0.7509 75.09%
P-glycoprotein substrate + 0.8824 88.24%
CYP3A4 substrate + 0.7051 70.51%
CYP2C9 substrate - 0.6355 63.55%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition + 0.9529 95.29%
CYP2C9 inhibition - 0.8444 84.44%
CYP2C19 inhibition - 0.7474 74.74%
CYP2D6 inhibition - 0.8399 83.99%
CYP1A2 inhibition - 0.9378 93.78%
CYP2C8 inhibition + 0.7247 72.47%
CYP inhibitory promiscuity - 0.8489 84.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6379 63.79%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.7867 78.67%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7308 73.08%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6438 64.38%
Acute Oral Toxicity (c) III 0.6875 68.75%
Estrogen receptor binding + 0.8505 85.05%
Androgen receptor binding + 0.7103 71.03%
Thyroid receptor binding + 0.5810 58.10%
Glucocorticoid receptor binding + 0.6467 64.67%
Aromatase binding + 0.5961 59.61%
PPAR gamma + 0.7683 76.83%
Honey bee toxicity - 0.8466 84.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7542 75.42%
Fish aquatic toxicity + 0.9923 99.23%

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 99.98% 98.95%
CHEMBL4072 P07858 Cathepsin B 99.59% 93.67%
CHEMBL3837 P07711 Cathepsin L 98.75% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.75% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.48% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL3891 P07384 Calpain 1 96.74% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.09% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.30% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.96% 93.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.66% 92.08%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.29% 93.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.09% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.13% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.69% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.20% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.77% 89.00%
CHEMBL4208 P20618 Proteasome component C5 87.43% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.32% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.91% 94.66%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.66% 92.29%
CHEMBL2514 O95665 Neurotensin receptor 2 86.52% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.37% 98.59%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.89% 89.50%
CHEMBL4393 P39900 Matrix metalloproteinase 12 85.70% 92.22%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.76% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 83.77% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.55% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.08% 97.09%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.94% 89.33%
CHEMBL3524 P56524 Histone deacetylase 4 81.62% 92.97%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.37% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.27% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.88% 95.56%
CHEMBL2535 P11166 Glucose transporter 80.50% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.28% 100.00%

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 139588323
LOTUS LTS0275964
wikiData Q105214180