2-[[hydroxy-[2,5,8,13,20,29,32,39,42-nonahydroxy-38-[[1-hydroxy-2-[[hydroxy-[1-[1-[2-(1-hydroxyethylideneamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]methylidene]amino]propylidene]amino]-31-(hydroxymethyl)-4,22-bis(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]methylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | edea3d31-008f-4db3-8eec-78d28b1ef773 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[hydroxy-[2,5,8,13,20,29,32,39,42-nonahydroxy-38-[[1-hydroxy-2-[[hydroxy-[1-[1-[2-(1-hydroxyethylideneamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]methylidene]amino]propylidene]amino]-31-(hydroxymethyl)-4,22-bis(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]methylidene]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC1C(C(=NC(C(=NC2CCCCN=C(CCC(N=C(C(N=C(C(N=C(C(CC(=O)O1)N=C(C(N=C(C3CCCN3C(=O)C(N=C2O)CC4=CNC5=CC=CC=C54)O)CO)O)O)CC6=CNC7=CC=CC=C76)O)CCC(=O)OC)O)C(=NC(CC8=CC=C(C=C8)O)C(=O)O)O)O)O)CC(C)C)O)N=C(C(C)N=C(C9CCCN9C(=O)C1CCCN1C(=O)C(C)N=C(C)O)O)O |
| SMILES (Isomeric) | CC1C(C(=NC(C(=NC2CCCCN=C(CCC(N=C(C(N=C(C(N=C(C(CC(=O)O1)N=C(C(N=C(C3CCCN3C(=O)C(N=C2O)CC4=CNC5=CC=CC=C54)O)CO)O)O)CC6=CNC7=CC=CC=C76)O)CCC(=O)OC)O)C(=NC(CC8=CC=C(C=C8)O)C(=O)O)O)O)O)CC(C)C)O)N=C(C(C)N=C(C9CCCN9C(=O)C1CCCN1C(=O)C(C)N=C(C)O)O)O |
| InChI | InChI=1S/C88H116N18O24/c1-45(2)37-61-78(117)94-58-21-12-13-33-89-70(110)31-29-59(77(116)101-65(88(127)128)38-50-25-27-53(109)28-26-50)95-76(115)60(30-32-71(111)129-7)96-79(118)62(39-51-42-90-56-19-10-8-17-54(51)56)97-80(119)63(98-81(120)66(44-107)102-83(122)68-23-14-34-104(68)86(125)64(100-75(58)114)40-52-43-91-57-20-11-9-18-55(52)57)41-72(112)130-48(5)73(84(123)99-61)103-74(113)46(3)93-82(121)67-22-15-35-105(67)87(126)69-24-16-36-106(69)85(124)47(4)92-49(6)108/h8-11,17-20,25-28,42-43,45-48,58-69,73,90-91,107,109H,12-16,21-24,29-41,44H2,1-7H3,(H,89,110)(H,92,108)(H,93,121)(H,94,117)(H,95,115)(H,96,118)(H,97,119)(H,98,120)(H,99,123)(H,100,114)(H,101,116)(H,102,122)(H,103,113)(H,127,128) |
| InChI Key | BCGKTBJHEZXJFM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C88H116N18O24 |
| Molecular Weight | 1810.00 g/mol |
| Exact Mass | 1808.84098664 g/mol |
| Topological Polar Surface Area (TPSA) | 647.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 8.65 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 2-[[hydroxy-[2,5,8,13,20,29,32,39,42-nonahydroxy-38-[[1-hydroxy-2-[[hydroxy-[1-[1-[2-(1-hydroxyethylideneamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]methylidene]amino]propylidene]amino]-31-(hydroxymethyl)-4,22-bis(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]methylidene]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/225be890-8529-11ee-8400-b1ff9ba93b1a.jpg "2D Structure of 2-[[hydroxy-[2,5,8,13,20,29,32,39,42-nonahydroxy-38-[[1-hydroxy-2-[[hydroxy-[1-[1-[2-(1-hydroxyethylideneamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]methylidene]amino]propylidene]amino]-31-(hydroxymethyl)-4,22-bis(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-23,35-dioxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetraconta-2,5,8,13,20,29,32,39,42-nonaen-10-yl]methylidene]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7807 | 78.07% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.4019 | 40.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7961 | 79.61% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7609 | 76.09% |
| BSEP inhibitior | + | 0.9803 | 98.03% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8556 | 85.56% |
| CYP3A4 substrate | + | 0.7651 | 76.51% |
| CYP2C9 substrate | - | 0.7893 | 78.93% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | + | 0.6087 | 60.87% |
| CYP2C9 inhibition | - | 0.7482 | 74.82% |
| CYP2C19 inhibition | - | 0.7262 | 72.62% |
| CYP2D6 inhibition | - | 0.8317 | 83.17% |
| CYP1A2 inhibition | - | 0.9443 | 94.43% |
| CYP2C8 inhibition | + | 0.8610 | 86.10% |
| CYP inhibitory promiscuity | - | 0.5584 | 55.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7830 | 78.30% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.5628 | 56.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7338 | 73.38% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5882 | 58.82% |
| Acute Oral Toxicity (c) | III | 0.5994 | 59.94% |
| Estrogen receptor binding | - | 0.6250 | 62.50% |
| Androgen receptor binding | + | 0.7767 | 77.67% |
| Thyroid receptor binding | + | 0.8249 | 82.49% |
| Glucocorticoid receptor binding | + | 0.8520 | 85.20% |
| Aromatase binding | + | 0.8121 | 81.21% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.6096 | 60.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9249 | 92.49% |
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 | 99.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.44% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.17% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.28% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.02% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.51% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.35% | 98.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.58% | 92.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.70% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.24% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.96% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.91% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.92% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.78% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.51% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.32% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.76% | 96.21% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.53% | 96.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.24% | 99.18% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.09% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.20% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.37% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.92% | 92.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.52% | 88.56% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.44% | 82.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.36% | 91.81% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 80.00% | 93.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163195994 |
| LOTUS | LTS0060273 |
| wikiData | Q104923289 |