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Tasiamid C

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 1b147bf0-bece-42c9-b10e-c53702c1fb08
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILES (Canonical) CCC(C)C(C(=O)NC(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)C(CCC(=O)N)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)O
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)O
InChI InChI=1S/C41H64N6O11/c1-11-25(6)32(44-35(50)28(19-20-31(42)48)45(8)39(54)34(24(4)5)58-41(56)33(49)23(2)3)36(51)43-26(7)37(52)46(9)30(22-27-16-13-12-14-17-27)38(53)47-21-15-18-29(47)40(55)57-10/h12-14,16-17,23-26,28-30,32-34,49H,11,15,18-22H2,1-10H3,(H2,42,48)(H,43,51)(H,44,50)/t25-,26-,28-,29-,30+,32-,33-,34+/m0/s1
InChI Key AHQNKBYNGPOOJC-MQGPFOMQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64N6O11
Molecular Weight 817.00 g/mol
Exact Mass 816.46330688 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

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DTXSID601046376

2D Structure

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2D Structure of Tasiamid C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6919 69.19%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5825 58.25%
OATP2B1 inhibitior + 0.5661 56.61%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6955 69.55%
P-glycoprotein inhibitior + 0.7658 76.58%
P-glycoprotein substrate + 0.8622 86.22%
CYP3A4 substrate + 0.7262 72.62%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8214 82.14%
CYP3A4 inhibition - 0.5180 51.80%
CYP2C9 inhibition - 0.7975 79.75%
CYP2C19 inhibition - 0.7146 71.46%
CYP2D6 inhibition - 0.8957 89.57%
CYP1A2 inhibition - 0.8785 87.85%
CYP2C8 inhibition + 0.5790 57.90%
CYP inhibitory promiscuity - 0.9328 93.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6725 67.25%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.8032 80.32%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3708 37.08%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.9002 90.02%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7814 78.14%
Acute Oral Toxicity (c) III 0.6640 66.40%
Estrogen receptor binding + 0.8264 82.64%
Androgen receptor binding + 0.6851 68.51%
Thyroid receptor binding + 0.5593 55.93%
Glucocorticoid receptor binding + 0.7142 71.42%
Aromatase binding + 0.6369 63.69%
PPAR gamma + 0.8041 80.41%
Honey bee toxicity - 0.7354 73.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8961 89.61%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.78% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 98.64% 90.17%
CHEMBL4072 P07858 Cathepsin B 97.75% 93.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.99% 98.33%
CHEMBL204 P00734 Thrombin 95.01% 96.01%
CHEMBL2514 O95665 Neurotensin receptor 2 93.94% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.70% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 91.43% 91.19%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.23% 98.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.22% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.17% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.16% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.65% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.58% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.49% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.39% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.02% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.57% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.03% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.52% 96.47%
CHEMBL2327 P21452 Neurokinin 2 receptor 84.35% 98.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.12% 96.00%
CHEMBL5028 O14672 ADAM10 84.06% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.97% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.22% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.96% 90.71%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.58% 96.03%

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 146683692
LOTUS LTS0167268
wikiData Q104246164