2-[19-benzyl-14,21,28-trihydroxy-26-(2-hydroxy-2-iminoethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11-oxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),13,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-pentadecaen-36-yl]-N-[3-hydroxy-3-[1-[2-[C-hydroxy-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]carbonimidoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]iminoprop-1-en-2-yl]-1,3-thiazole-4-carboximidic acid
| Internal ID | e465211b-15cc-43a3-b0b7-73fccf352a15 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[19-benzyl-14,21,28-trihydroxy-26-(2-hydroxy-2-iminoethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11-oxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),13,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-pentadecaen-36-yl]-N-[3-hydroxy-3-[1-[2-[C-hydroxy-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]carbonimidoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]iminoprop-1-en-2-yl]-1,3-thiazole-4-carboximidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95) |
| InChI Key | WWWYMYPACSXBTM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C69H66N18O13S5 |
| Molecular Weight | 1515.70 g/mol |
| Exact Mass | 1514.36603010 g/mol |
| Topological Polar Surface Area (TPSA) | 618.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 11.85 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 2-[19-benzyl-14,21,28-trihydroxy-26-(2-hydroxy-2-iminoethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11-oxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),13,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-pentadecaen-36-yl]-N-[3-hydroxy-3-[1-[2-[C-hydroxy-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]carbonimidoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]iminoprop-1-en-2-yl]-1,3-thiazole-4-carboximidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9b453830-8744-11ee-8940-f7e9e8271121.jpg "2D Structure of 2-[19-benzyl-14,21,28-trihydroxy-26-(2-hydroxy-2-iminoethyl)-12-[(4-hydroxyphenyl)methyl]-30-methyl-11-oxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),13,18(45),20,22,25(44),27,29,32(43),33(38),34,36,39-pentadecaen-36-yl]-N-[3-hydroxy-3-[1-[2-[C-hydroxy-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]carbonimidoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]iminoprop-1-en-2-yl]-1,3-thiazole-4-carboximidic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7173 | 71.73% |
| Caco-2 | - | 0.8563 | 85.63% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7973 | 79.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7996 | 79.96% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6382 | 63.82% |
| BSEP inhibitior | + | 0.9807 | 98.07% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8486 | 84.86% |
| CYP3A4 substrate | + | 0.7594 | 75.94% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | + | 0.5912 | 59.12% |
| CYP2C9 inhibition | - | 0.6590 | 65.90% |
| CYP2C19 inhibition | - | 0.6112 | 61.12% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.7688 | 76.88% |
| CYP2C8 inhibition | + | 0.8701 | 87.01% |
| CYP inhibitory promiscuity | - | 0.7659 | 76.59% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5644 | 56.44% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7666 | 76.66% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7118 | 71.18% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6097 | 60.97% |
| Acute Oral Toxicity (c) | III | 0.6268 | 62.68% |
| Estrogen receptor binding | - | 0.5263 | 52.63% |
| Androgen receptor binding | + | 0.7806 | 78.06% |
| Thyroid receptor binding | + | 0.7783 | 77.83% |
| Glucocorticoid receptor binding | + | 0.8190 | 81.90% |
| Aromatase binding | + | 0.7899 | 78.99% |
| PPAR gamma | + | 0.7968 | 79.68% |
| Honey bee toxicity | - | 0.5981 | 59.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 99.55% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.57% | 85.14% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 97.36% | 91.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.98% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 94.22% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.16% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.63% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.35% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.93% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.52% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.81% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.48% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.92% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.60% | 89.63% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 89.22% | 87.50% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 89.07% | 90.65% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.86% | 96.21% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.61% | 82.38% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.44% | 97.53% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.26% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.55% | 99.15% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.51% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.87% | 96.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.81% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.49% | 99.18% |
| CHEMBL5493 | O15552 | Free fatty acid receptor 2 | 84.28% | 92.86% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.82% | 98.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.61% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.53% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.50% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.90% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.74% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.43% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.29% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.20% | 90.00% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 81.39% | 82.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.27% | 96.95% |
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.
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| There are no matching plants. |
| PubChem | 163196082 |
| LOTUS | LTS0015539 |
| wikiData | Q104200705 |