3-[(3S,12R,15S,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-[(2S,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
| Internal ID | 1c66427d-723f-4d87-a6ad-c5f03bbbeb4a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(3S,12R,15S,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-[(2S,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H96N12O19/c1-8-33(5)50-58(88)69-42(31-75)55(85)65-38(9-2)54(84)71-51(34(6)76)59(89)67-40(21-18-35-16-19-37(93-7)20-17-35)61(91)73-25-10-13-43(73)56(86)68-41(28-36(77)29-47(79)46(78)27-32(3)4)52(82)60(90)66-39(22-23-48(63)80)53(83)64-30-49(81)72-24-12-15-45(72)62(92)74-26-11-14-44(74)57(87)70-50/h9,16-17,19-20,32-34,36,39-47,50-52,75-79,82H,8,10-15,18,21-31H2,1-7H3,(H2,63,80)(H,64,83)(H,65,85)(H,66,90)(H,67,89)(H,68,86)(H,69,88)(H,70,87)(H,71,84)/b38-9+/t33-,34+,36-,39+,40+,41+,42-,43-,44-,45-,46+,47-,50+,51-,52-/m0/s1 |
| InChI Key | ACFCYNJDAMJVRV-PDUGYPJESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C62H96N12O19 |
| Molecular Weight | 1313.50 g/mol |
| Exact Mass | 1312.69146888 g/mol |
| Topological Polar Surface Area (TPSA) | 467.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -4.39 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,12R,15S,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-[(2S,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/814e9700-858c-11ee-823b-357493fe5b74.jpg "2D Structure of 3-[(3S,12R,15S,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-[(2S,4S,5R)-2,4,5-trihydroxy-7-methyloctyl]-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9154 | 91.54% |
| Caco-2 | - | 0.8621 | 86.21% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6652 | 66.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8061 | 80.61% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.9276 | 92.76% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8800 | 88.00% |
| CYP3A4 substrate | + | 0.7457 | 74.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.8679 | 86.79% |
| CYP2C9 inhibition | - | 0.9060 | 90.60% |
| CYP2C19 inhibition | - | 0.8980 | 89.80% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | + | 0.7901 | 79.01% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5694 | 56.94% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7004 | 70.04% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8632 | 86.32% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9197 | 91.97% |
| Acute Oral Toxicity (c) | III | 0.5911 | 59.11% |
| Estrogen receptor binding | + | 0.6415 | 64.15% |
| Androgen receptor binding | + | 0.7498 | 74.98% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.7774 | 77.74% |
| Aromatase binding | + | 0.7185 | 71.85% |
| PPAR gamma | + | 0.7937 | 79.37% |
| Honey bee toxicity | - | 0.6470 | 64.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.6686 | 66.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.08% | 94.66% |
| CHEMBL1801 | P00747 | Plasminogen | 97.99% | 92.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.74% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 97.41% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.05% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.70% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.42% | 95.93% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 94.21% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.32% | 90.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.25% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.42% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.41% | 97.05% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.38% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.87% | 90.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.78% | 96.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.70% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.56% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.32% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.09% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.33% | 90.24% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 88.91% | 90.95% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 88.53% | 97.43% |
| CHEMBL4071 | P08311 | Cathepsin G | 87.65% | 94.64% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.99% | 93.31% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.60% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.58% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.27% | 90.08% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 83.74% | 96.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.47% | 94.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.38% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.59% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.19% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.15% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.92% | 92.12% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.15% | 99.09% |
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 | 162910293 |
| LOTUS | LTS0265618 |
| wikiData | Q104909061 |