2-[[(14S,17E,24S,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxypropylidene)-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]prop-2-enimidic acid
| Internal ID | abdaeccc-890d-49d2-94c0-2b5617ce9033 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[(14S,17E,24S,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxypropylidene)-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]prop-2-enimidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16+/t19?,25-,35+,53+/m1/s1 |
| InChI Key | AGPXPIZWMMLJPG-QJBUXTFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H54N16O16S2 |
| Molecular Weight | 1259.20 g/mol |
| Exact Mass | 1258.33451205 g/mol |
| Topological Polar Surface Area (TPSA) | 557.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 8.14 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[[(14S,17E,24S,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxypropylidene)-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]prop-2-enimidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/722e19c0-8548-11ee-9893-21f78317907b.jpg "2D Structure of 2-[[(14S,17E,24S,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxypropylidene)-24-methoxy-20,34,44-trimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-N-[3-hydroxy-3-(3-hydroxy-3-iminoprop-1-en-2-yl)iminoprop-1-en-2-yl]prop-2-enimidic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6346 | 63.46% |
| Caco-2 | - | 0.8555 | 85.55% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3859 | 38.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8245 | 82.45% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8042 | 80.42% |
| CYP3A4 substrate | + | 0.7407 | 74.07% |
| CYP2C9 substrate | - | 0.6087 | 60.87% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.5989 | 59.89% |
| CYP2C9 inhibition | - | 0.6823 | 68.23% |
| CYP2C19 inhibition | - | 0.5398 | 53.98% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.8570 | 85.70% |
| CYP inhibitory promiscuity | - | 0.5742 | 57.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8925 | 89.25% |
| Carcinogenicity (trinary) | Non-required | 0.6357 | 63.57% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7800 | 78.00% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6482 | 64.82% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8291 | 82.91% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6945 | 69.45% |
| Acute Oral Toxicity (c) | III | 0.5668 | 56.68% |
| Estrogen receptor binding | + | 0.6233 | 62.33% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.7292 | 72.92% |
| Glucocorticoid receptor binding | + | 0.7797 | 77.97% |
| Aromatase binding | + | 0.7592 | 75.92% |
| PPAR gamma | + | 0.8001 | 80.01% |
| Honey bee toxicity | - | 0.6131 | 61.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8307 | 83.07% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.90% | 83.82% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.03% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.42% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.77% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.53% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.81% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.02% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.56% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.35% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.79% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.76% | 99.17% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 88.71% | 93.24% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.61% | 97.53% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.88% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.77% | 96.90% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.47% | 95.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.14% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.41% | 94.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.25% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.40% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.18% | 97.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.90% | 93.03% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.53% | 97.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.10% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.95% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.75% | 90.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.43% | 86.92% |
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 | 163194931 |
| LOTUS | LTS0032212 |
| wikiData | Q104911969 |