(2S)-2-[[[(3S,6S,13S,14S,17R,20R,23S,26S,29S)-6-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxypentylidene]amino]-23-(carboxymethyl)-5,12,13,16,19,22,25,28-octahydroxy-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-17-(3-methoxy-3-oxopropyl)-2-oxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriaconta-4,11,15,18,21,24,27-heptaen-14-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 1877542b-6e07-44b5-aca1-c020a9a6e921 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[[(3S,6S,13S,14S,17R,20R,23S,26S,29S)-6-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxypentylidene]amino]-23-(carboxymethyl)-5,12,13,16,19,22,25,28-octahydroxy-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-17-(3-methoxy-3-oxopropyl)-2-oxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriaconta-4,11,15,18,21,24,27-heptaen-14-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C76H104N18O26/c1-36(82-70(113)58(37(2)96)83-39(4)98)62(105)92-59(38(3)97)71(114)86-48(15-10-28-80-76(77)78)63(106)84-47-14-8-9-27-79-73(116)61(104)60(72(115)90-53(75(118)119)31-41-19-23-44(100)24-20-41)93-65(108)49(25-26-57(103)120-5)85-66(109)50(32-42-34-81-46-13-7-6-12-45(42)46)87-67(110)51(33-56(101)102)88-68(111)54(35-95)91-69(112)55-16-11-29-94(55)74(117)52(89-64(47)107)30-40-17-21-43(99)22-18-40/h6-7,12-13,17-24,34,36-38,47-55,58-61,81,95-97,99-100,104H,8-11,14-16,25-33,35H2,1-5H3,(H,79,116)(H,82,113)(H,83,98)(H,84,106)(H,85,109)(H,86,114)(H,87,110)(H,88,111)(H,89,107)(H,90,115)(H,91,112)(H,92,105)(H,93,108)(H,101,102)(H,118,119)(H4,77,78,80)/t36-,37+,38+,47-,48-,49+,50+,51-,52-,53-,54-,55-,58-,59-,60-,61-/m0/s1 |
| InChI Key | BLPICGNXOFWGDQ-NTBONVEKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C76H104N18O26 |
| Molecular Weight | 1685.70 g/mol |
| Exact Mass | 1684.73691549 g/mol |
| Topological Polar Surface Area (TPSA) | 744.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[[(3S,6S,13S,14S,17R,20R,23S,26S,29S)-6-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxypentylidene]amino]-23-(carboxymethyl)-5,12,13,16,19,22,25,28-octahydroxy-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-17-(3-methoxy-3-oxopropyl)-2-oxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriaconta-4,11,15,18,21,24,27-heptaen-14-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ef8ce2d0-80da-11ee-b8f6-1dfffc3a8d9d.jpg "2D Structure of (2S)-2-[[[(3S,6S,13S,14S,17R,20R,23S,26S,29S)-6-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxypentylidene]amino]-23-(carboxymethyl)-5,12,13,16,19,22,25,28-octahydroxy-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-17-(3-methoxy-3-oxopropyl)-2-oxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriaconta-4,11,15,18,21,24,27-heptaen-14-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6636 | 66.36% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.5248 | 52.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8077 | 80.77% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9735 | 97.35% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8653 | 86.53% |
| CYP3A4 substrate | + | 0.7628 | 76.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.7631 | 76.31% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.8720 | 87.20% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | - | 0.8550 | 85.50% |
| CYP2C8 inhibition | + | 0.8519 | 85.19% |
| CYP inhibitory promiscuity | - | 0.8717 | 87.17% |
| UGT catelyzed | + | 0.6159 | 61.59% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5946 | 59.46% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7314 | 73.14% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6372 | 63.72% |
| Acute Oral Toxicity (c) | III | 0.5627 | 56.27% |
| Estrogen receptor binding | - | 0.5776 | 57.76% |
| Androgen receptor binding | + | 0.7673 | 76.73% |
| Thyroid receptor binding | + | 0.8234 | 82.34% |
| Glucocorticoid receptor binding | + | 0.8506 | 85.06% |
| Aromatase binding | + | 0.8145 | 81.45% |
| PPAR gamma | + | 0.7995 | 79.95% |
| Honey bee toxicity | - | 0.6231 | 62.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7180 | 71.80% |
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 | 99.97% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.48% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.63% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.91% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.82% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.61% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.29% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.84% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.37% | 96.03% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.28% | 85.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.83% | 82.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.53% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.13% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.94% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.89% | 95.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.83% | 95.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.51% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.73% | 96.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.10% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.79% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.56% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.32% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.24% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.10% | 88.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.66% | 95.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.62% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.48% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.07% | 92.68% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.67% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.11% | 92.32% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.04% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 80.34% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.27% | 98.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.25% | 92.12% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 80.10% | 88.10% |
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 | 163191946 |
| LOTUS | LTS0061853 |
| wikiData | Q104203126 |