(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(3S,5E,9S,15S,18S,21S)-15-benzyl-2,8,14,17,20-pentaoxo-3,18-di(propan-2-yl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracos-5-ene-6-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
| Internal ID | 4b979201-defb-47db-87c9-ae90d5c40cdf |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(3S,5E,9S,15S,18S,21S)-15-benzyl-2,8,14,17,20-pentaoxo-3,18-di(propan-2-yl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracos-5-ene-6-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C3=CNC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)N3)CC6=CC=CC=C6)C(C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)/C/3=C\N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N3)CC6=CC=CC=C6)C(C)C)C(C)C |
| InChI | InChI=1S/C58H82N10O11/c1-9-36(8)48(58(78)79)65-50(70)40(30-37-19-12-10-13-20-37)60-49(69)39(29-33(2)3)61-51(71)43-23-17-27-67(43)56(76)42-32-59-47(35(6)7)57(77)68-28-18-25-45(68)53(73)64-46(34(4)5)54(74)62-41(31-38-21-14-11-15-22-38)55(75)66-26-16-24-44(66)52(72)63-42/h10-15,19-22,32-36,39-41,43-48,59H,9,16-18,23-31H2,1-8H3,(H,60,69)(H,61,71)(H,62,74)(H,63,72)(H,64,73)(H,65,70)(H,78,79)/b42-32+/t36-,39-,40-,41-,43-,44-,45-,46-,47-,48-/m0/s1 |
| InChI Key | HMQWNDWXPQDSKY-MXTCPCNCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H82N10O11 |
| Molecular Weight | 1095.30 g/mol |
| Exact Mass | 1094.61645347 g/mol |
| Topological Polar Surface Area (TPSA) | 285.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(3S,5E,9S,15S,18S,21S)-15-benzyl-2,8,14,17,20-pentaoxo-3,18-di(propan-2-yl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracos-5-ene-6-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7cab7a10-8379-11ee-9550-897b256100da.jpg "2D Structure of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(3S,5E,9S,15S,18S,21S)-15-benzyl-2,8,14,17,20-pentaoxo-3,18-di(propan-2-yl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracos-5-ene-6-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8129 | 81.29% |
| Caco-2 | - | 0.8671 | 86.71% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7732 | 77.32% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | + | 0.8560 | 85.60% |
| CYP3A4 substrate | + | 0.7358 | 73.58% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.6073 | 60.73% |
| CYP2C9 inhibition | - | 0.7403 | 74.03% |
| CYP2C19 inhibition | - | 0.7376 | 73.76% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | - | 0.8745 | 87.45% |
| CYP2C8 inhibition | + | 0.7111 | 71.11% |
| CYP inhibitory promiscuity | - | 0.8760 | 87.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6045 | 60.45% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3639 | 36.39% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8839 | 88.39% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5270 | 52.70% |
| Acute Oral Toxicity (c) | III | 0.6650 | 66.50% |
| Estrogen receptor binding | + | 0.7962 | 79.62% |
| Androgen receptor binding | + | 0.7431 | 74.31% |
| Thyroid receptor binding | + | 0.5956 | 59.56% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | + | 0.6666 | 66.66% |
| PPAR gamma | + | 0.8225 | 82.25% |
| Honey bee toxicity | - | 0.7597 | 75.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 99.97% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.97% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.32% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.13% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.86% | 98.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.22% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.04% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.32% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.94% | 93.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.30% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.78% | 98.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.12% | 90.08% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.59% | 96.85% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.42% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.41% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.15% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.14% | 88.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.92% | 95.93% |
| CHEMBL268 | P43235 | Cathepsin K | 89.74% | 96.85% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 89.37% | 97.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.87% | 90.71% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 88.83% | 96.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.50% | 96.47% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.15% | 92.97% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 88.11% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.63% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.54% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 86.30% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.07% | 99.18% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 86.02% | 90.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.85% | 90.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.76% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.51% | 94.66% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.33% | 93.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.23% | 98.10% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.88% | 92.12% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.14% | 88.42% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.76% | 96.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.62% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.64% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.05% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.52% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.51% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.02% | 92.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.95% | 97.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.02% | 91.81% |
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 | 52950143 |
| LOTUS | LTS0096848 |
| wikiData | Q105030646 |