Thalassospiramide F
| Internal ID | 2c6e74ab-01f9-41a4-be91-86a79953420a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,4S)-4-[[(Z)-dec-3-enyl]amino]-N-[(2S)-1-[[(2S,3S)-5-[[(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]-1,3-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-5-phenylpentanamide |
| SMILES (Canonical) | CCCCCCC=CCCNC(CC1=CC=CC=C1)C(CC(=O)NC(C(C)C)C(=O)NC(CO)C(CC(=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)O)O |
| SMILES (Isomeric) | CCCCCC/C=C\CCN[C@@H](CC1=CC=CC=C1)[C@H](CC(=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](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)O)O |
| InChI | InChI=1S/C66H103N9O16/c1-11-12-13-14-15-16-17-21-30-67-47(31-43-22-19-18-20-23-43)51(79)33-55(83)73-59(40(4)5)63(87)69-49(37-77)53(81)35-57(85)74-60(41(6)7)64(88)70-48(36-76)52(80)34-56(84)72-58(39(2)3)62(86)68-45-26-29-54(82)71-61(42(8)9)65(89)75(10)50(66(90)91-38-45)32-44-24-27-46(78)28-25-44/h16-20,22-29,39-42,45,47-53,58-61,67,76-81H,11-15,21,30-38H2,1-10H3,(H,68,86)(H,69,87)(H,70,88)(H,71,82)(H,72,84)(H,73,83)(H,74,85)/b17-16-,29-26?/t45-,47+,48+,49+,50+,51+,52+,53+,58+,59+,60+,61+/m1/s1 |
| InChI Key | RELOKUJTONFBEZ-FGVOTKTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C66H103N9O16 |
| Molecular Weight | 1278.60 g/mol |
| Exact Mass | 1277.75227823 g/mol |
| Topological Polar Surface Area (TPSA) | 384.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6947 | 69.47% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4625 | 46.25% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8014 | 80.14% |
| OATP1B3 inhibitior | + | 0.8921 | 89.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9707 | 97.07% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8636 | 86.36% |
| CYP3A4 substrate | + | 0.7344 | 73.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | + | 0.8620 | 86.20% |
| CYP2C9 inhibition | - | 0.8694 | 86.94% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | - | 0.9413 | 94.13% |
| CYP2C8 inhibition | + | 0.7794 | 77.94% |
| CYP inhibitory promiscuity | - | 0.8968 | 89.68% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5977 | 59.77% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8964 | 89.64% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7326 | 73.26% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5455 | 54.55% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7101 | 71.01% |
| Acute Oral Toxicity (c) | III | 0.6575 | 65.75% |
| Estrogen receptor binding | + | 0.6863 | 68.63% |
| Androgen receptor binding | + | 0.7511 | 75.11% |
| Thyroid receptor binding | + | 0.6598 | 65.98% |
| Glucocorticoid receptor binding | + | 0.7446 | 74.46% |
| Aromatase binding | + | 0.6389 | 63.89% |
| PPAR gamma | + | 0.7997 | 79.97% |
| Honey bee toxicity | - | 0.7825 | 78.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 99.11% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 98.61% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.00% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.79% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.68% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.24% | 94.66% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.70% | 97.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.64% | 95.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.54% | 95.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.28% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.59% | 89.67% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.11% | 94.45% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.74% | 95.52% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.86% | 97.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.67% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.22% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.81% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.27% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.87% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.61% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.16% | 89.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.78% | 96.37% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.55% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.09% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.88% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.53% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.28% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.15% | 95.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.59% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.94% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.64% | 95.83% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.58% | 93.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.52% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587767 |
| LOTUS | LTS0054019 |
| wikiData | Q77573558 |