Thalassospiramide A3
| Internal ID | 6f40a1d7-73ab-47fa-95eb-a7e11ae50437 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-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-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide |
| SMILES (Canonical) | CCCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CO)C(CC(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | CCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]2COC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C54H81N7O13/c1-9-10-11-12-13-14-15-16-44(66)56-40(27-35-17-22-38(63)23-18-35)50(69)60-48(33(4)5)52(71)57-41(30-62)43(65)29-46(68)59-47(32(2)3)51(70)55-37-21-26-45(67)58-49(34(6)7)53(72)61(8)42(54(73)74-31-37)28-36-19-24-39(64)25-20-36/h17-26,32-34,37,40-43,47-49,62-65H,9-16,27-31H2,1-8H3,(H,55,70)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)/t37-,40+,41+,42+,43+,47+,48+,49+/m1/s1 |
| InChI Key | FHLFFCATPDCXHT-KXITYYSLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H81N7O13 |
| Molecular Weight | 1036.30 g/mol |
| Exact Mass | 1035.58923566 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7514 | 75.14% |
| Caco-2 | - | 0.8635 | 86.35% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4562 | 45.62% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8295 | 82.95% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9776 | 97.76% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.8760 | 87.60% |
| CYP3A4 substrate | + | 0.7258 | 72.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | + | 0.9226 | 92.26% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.8358 | 83.58% |
| CYP2D6 inhibition | - | 0.8636 | 86.36% |
| CYP1A2 inhibition | - | 0.9329 | 93.29% |
| CYP2C8 inhibition | + | 0.7667 | 76.67% |
| CYP inhibitory promiscuity | - | 0.8813 | 88.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7826 | 78.26% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7012 | 70.12% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6291 | 62.91% |
| skin sensitisation | - | 0.8805 | 88.05% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6087 | 60.87% |
| Acute Oral Toxicity (c) | III | 0.6678 | 66.78% |
| Estrogen receptor binding | + | 0.7676 | 76.76% |
| Androgen receptor binding | + | 0.7258 | 72.58% |
| Thyroid receptor binding | + | 0.6263 | 62.63% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | + | 0.6455 | 64.55% |
| PPAR gamma | + | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6142 | 61.42% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.13% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.67% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.68% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.26% | 96.61% |
| CHEMBL3891 | P07384 | Calpain 1 | 96.82% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.44% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.15% | 93.10% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.01% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.56% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.31% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.35% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.26% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.25% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.13% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.87% | 100.00% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 88.72% | 92.22% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.22% | 97.29% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.21% | 89.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.20% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.90% | 98.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.52% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.17% | 88.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.64% | 89.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.63% | 89.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.63% | 98.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.52% | 85.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.87% | 97.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.62% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.57% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.23% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.42% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.28% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.27% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.25% | 90.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.11% | 96.37% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.84% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.79% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.44% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583705 |
| LOTUS | LTS0025271 |
| wikiData | Q75065627 |