[1-[12-(3-Amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate
| Internal ID | 7c7a2e07-95c0-43f8-abc4-cec79ed9909c |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | [1-[12-(3-amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C73H107N13O20/c1-10-41(5)60-68(99)80-53(39-87)65(96)76-49(11-2)64(95)82-61(42(6)88)69(100)78-51(28-25-44-23-26-47(105-9)27-24-44)71(102)85-32-15-20-54(85)66(97)79-52(37-48(36-46(90)35-45-18-13-12-14-19-45)106-73(104)57(34-40(3)4)83(8)43(7)89)62(93)70(101)77-50(29-30-58(74)91)63(94)75-38-59(92)84-31-17-22-56(84)72(103)86-33-16-21-55(86)67(98)81-60/h11-14,18-19,23-24,26-27,40-42,46,48,50-57,60-62,87-88,90,93H,10,15-17,20-22,25,28-39H2,1-9H3,(H2,74,91)(H,75,94)(H,76,96)(H,77,101)(H,78,100)(H,79,97)(H,80,99)(H,81,98)(H,82,95) |
| InChI Key | ODQWSGPULNHBGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H107N13O20 |
| Molecular Weight | 1486.70 g/mol |
| Exact Mass | 1485.77553285 g/mol |
| Topological Polar Surface Area (TPSA) | 474.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | -2.11 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of [1-[12-(3-Amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/44baa460-8266-11ee-9aa2-8d4dfa2cb29a.jpg "2D Structure of [1-[12-(3-Amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8062 | 80.62% |
| Caco-2 | - | 0.8635 | 86.35% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5791 | 57.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8000 | 80.00% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9573 | 95.73% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8755 | 87.55% |
| CYP3A4 substrate | + | 0.7611 | 76.11% |
| CYP2C9 substrate | - | 0.5965 | 59.65% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.6691 | 66.91% |
| CYP2C9 inhibition | - | 0.8373 | 83.73% |
| CYP2C19 inhibition | - | 0.8728 | 87.28% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | - | 0.8973 | 89.73% |
| CYP2C8 inhibition | + | 0.8359 | 83.59% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7622 | 76.22% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7195 | 71.95% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5718 | 57.18% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8726 | 87.26% |
| Acute Oral Toxicity (c) | III | 0.6230 | 62.30% |
| Estrogen receptor binding | + | 0.5788 | 57.88% |
| Androgen receptor binding | + | 0.7638 | 76.38% |
| Thyroid receptor binding | + | 0.7152 | 71.52% |
| Glucocorticoid receptor binding | + | 0.8251 | 82.51% |
| Aromatase binding | + | 0.7614 | 76.14% |
| PPAR gamma | + | 0.7982 | 79.82% |
| Honey bee toxicity | - | 0.6102 | 61.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9582 | 95.82% |
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 | 99.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.86% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.55% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.97% | 90.17% |
| CHEMBL1801 | P00747 | Plasminogen | 98.73% | 92.44% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 97.31% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.21% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.82% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.81% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.74% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.39% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.30% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.08% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.94% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.53% | 97.64% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.68% | 97.05% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 91.47% | 97.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.26% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.08% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.50% | 99.17% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 88.43% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.79% | 99.18% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.89% | 95.50% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 86.82% | 90.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.79% | 95.89% |
| CHEMBL4071 | P08311 | Cathepsin G | 86.38% | 94.64% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.20% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.12% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.75% | 94.08% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.73% | 92.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.18% | 90.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.44% | 92.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.79% | 82.38% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.56% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.40% | 94.00% |
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 | 74333940 |
| LOTUS | LTS0012420 |
| wikiData | Q104193274 |