2-[[2-[[[2-[(18S,25S,32S,35S)-35-[(2R)-3,4-dihydroxybutan-2-yl]-16,23,30,33-tetrahydroxy-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid
| Internal ID | ab1d17ff-5dc2-45d5-95ba-0c123af62f3c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[[2-[(18S,25S,32S,35S)-35-[(2R)-3,4-dihydroxybutan-2-yl]-16,23,30,33-tetrahydroxy-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H52N14O13S6/c1-24(40(76)18-74)42-57-70-39(23-91-57)55-66-35(19-88-55)44-31(14-15-32(63-44)54-68-36(21-89-54)49(81)61-25(2)47(79)62-26(3)59(85)86)53-67-37(20-87-53)51(83)65-34(17-41(60)77)56-73-43(27(4)92-56)52(84)72-45(46(78)29-8-6-5-7-9-29)58-69-38(22-90-58)50(82)64-33(48(80)71-42)16-28-10-12-30(75)13-11-28/h5-15,19-24,33-34,40,42,45-46,74-76,78H,2-3,16-18H2,1,4H3,(H2,60,77)(H,61,81)(H,62,79)(H,64,82)(H,65,83)(H,71,80)(H,72,84)(H,85,86)/t24-,33-,34-,40?,42-,45-,46+/m0/s1 |
| InChI Key | JUMRPZWQCPFMBE-JVLMLHMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H52N14O13S6 |
| Molecular Weight | 1357.50 g/mol |
| Exact Mass | 1356.2162548 g/mol |
| Topological Polar Surface Area (TPSA) | 618.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 10.54 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-[[2-[[[2-[(18S,25S,32S,35S)-35-[(2R)-3,4-dihydroxybutan-2-yl]-16,23,30,33-tetrahydroxy-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ea40fb50-7f1b-11ee-85a2-f36b9458c1d1.jpg "2D Structure of 2-[[2-[[[2-[(18S,25S,32S,35S)-35-[(2R)-3,4-dihydroxybutan-2-yl]-16,23,30,33-tetrahydroxy-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8270 | 82.70% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6824 | 68.24% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8125 | 81.25% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8861 | 88.61% |
| BSEP inhibitior | + | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8011 | 80.11% |
| CYP3A4 substrate | + | 0.7384 | 73.84% |
| CYP2C9 substrate | - | 0.7988 | 79.88% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.7469 | 74.69% |
| CYP2C9 inhibition | - | 0.6456 | 64.56% |
| CYP2C19 inhibition | - | 0.6197 | 61.97% |
| CYP2D6 inhibition | - | 0.8722 | 87.22% |
| CYP1A2 inhibition | - | 0.6110 | 61.10% |
| CYP2C8 inhibition | + | 0.8698 | 86.98% |
| CYP inhibitory promiscuity | - | 0.6125 | 61.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7667 | 76.67% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7649 | 76.49% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8188 | 81.88% |
| Acute Oral Toxicity (c) | III | 0.6039 | 60.39% |
| Estrogen receptor binding | + | 0.6365 | 63.65% |
| Androgen receptor binding | + | 0.7805 | 78.05% |
| Thyroid receptor binding | + | 0.7412 | 74.12% |
| Glucocorticoid receptor binding | + | 0.7838 | 78.38% |
| Aromatase binding | + | 0.7324 | 73.24% |
| PPAR gamma | + | 0.7997 | 79.97% |
| Honey bee toxicity | - | 0.6496 | 64.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9418 | 94.18% |
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 | 99.42% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.02% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 97.15% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.88% | 94.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 94.74% | 97.33% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 94.66% | 87.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.91% | 92.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.91% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.23% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.80% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.94% | 93.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.48% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.20% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.59% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.07% | 93.03% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 87.01% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.14% | 93.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.62% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.37% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.37% | 96.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.23% | 93.10% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.85% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.07% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.81% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.73% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.64% | 90.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.01% | 97.53% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.56% | 96.67% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.50% | 94.97% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.09% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101463541 |
| LOTUS | LTS0040602 |
| wikiData | Q105135321 |