2-[(1S,18S,21E,28S,29S,30S)-30-[[(2R,3aR,4S,6S,7aS)-2,3,4,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide
| Internal ID | 2799f605-6b98-4772-a066-dffb7f06e7b8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | 2-[(1S,18S,21E,28S,29S,30S)-30-[[(2R,3aR,4S,6S,7aS)-2,3,4,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H60N14O18S5/c1-22(49(63)79)64-50(80)32-19-98-58(69-32)43-37(78)12-28-42(71-43)31-17-96-56(66-31)30-16-91-60(85)45-29-15-89-46(47(61(86)90-14-27-10-9-11-36(39(27)29)76(45)87)93-38-13-62(6)48(25(4)92-38)75(7)26(5)94-62)44(59-70-33(20-99-59)51(81)65-30)74-53(83)35-21-97-57(68-35)41(24(3)88-8)73-54(84)40(23(2)77)72-52(82)34-18-95-55(28)67-34/h9-12,17-21,23,25-26,30,38,40,44,46-48,77-78,87H,1,13-16H2,2-8H3,(H2,63,79)(H,64,80)(H,65,81)(H,72,82)(H,73,84)(H,74,83)/b41-24+/t23-,25+,26-,30+,38+,40+,44+,46+,47+,48-,62+/m1/s1 |
| InChI Key | LPGAAUZJQIRAAG-QPTLKVNZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C62H60N14O18S5 |
| Molecular Weight | 1449.60 g/mol |
| Exact Mass | 1448.28135699 g/mol |
| Topological Polar Surface Area (TPSA) | 575.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,18S,21E,28S,29S,30S)-30-[[(2R,3aR,4S,6S,7aS)-2,3,4,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/a8982760-809a-11ee-bf3e-25a62c75d27d.jpg "2D Structure of 2-[(1S,18S,21E,28S,29S,30S)-30-[[(2R,3aR,4S,6S,7aS)-2,3,4,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4151 | 41.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8107 | 81.07% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9532 | 95.32% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.8682 | 86.82% |
| CYP3A4 substrate | + | 0.7631 | 76.31% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.5285 | 52.85% |
| CYP2C9 inhibition | - | 0.6699 | 66.99% |
| CYP2C19 inhibition | - | 0.6145 | 61.45% |
| CYP2D6 inhibition | - | 0.8669 | 86.69% |
| CYP1A2 inhibition | - | 0.7299 | 72.99% |
| CYP2C8 inhibition | + | 0.8604 | 86.04% |
| CYP inhibitory promiscuity | - | 0.6339 | 63.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4954 | 49.54% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7145 | 71.45% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8258 | 82.58% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7139 | 71.39% |
| Acute Oral Toxicity (c) | III | 0.5609 | 56.09% |
| Estrogen receptor binding | - | 0.4759 | 47.59% |
| Androgen receptor binding | + | 0.7808 | 78.08% |
| Thyroid receptor binding | + | 0.7828 | 78.28% |
| Glucocorticoid receptor binding | + | 0.8245 | 82.45% |
| Aromatase binding | + | 0.7895 | 78.95% |
| PPAR gamma | + | 0.8146 | 81.46% |
| Honey bee toxicity | - | 0.5959 | 59.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.58% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 99.23% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.08% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.28% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.93% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.76% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.70% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.64% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.59% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.35% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 95.73% | 80.96% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.66% | 95.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.65% | 97.53% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 95.58% | 80.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 95.29% | 85.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 95.27% | 83.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.69% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.45% | 96.21% |
| CHEMBL240 | Q12809 | HERG | 93.58% | 89.76% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.32% | 91.24% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.43% | 97.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.47% | 99.15% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.88% | 91.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.10% | 92.98% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.00% | 95.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.91% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.85% | 91.19% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.66% | 95.56% |
| CHEMBL4531 | P17931 | Galectin-3 | 88.66% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.58% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.15% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.93% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.67% | 90.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 86.63% | 90.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.38% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.18% | 94.42% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.67% | 97.25% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.41% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.40% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.83% | 97.14% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 82.74% | 80.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.84% | 95.64% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.49% | 94.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.00% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.30% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.18% | 89.67% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162846339 |
| LOTUS | LTS0254421 |
| wikiData | Q105155157 |