(4S)-5-[[(2S,8S,11R,12S,15S)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid
| Internal ID | c2b52c83-20a4-472b-b4f2-81620af9e96b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (4S)-5-[[(2S,8S,11R,12S,15S)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid |
| SMILES (Canonical) | CCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCN)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C |
| SMILES (Isomeric) | CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)C(N(C(=O)[C@@H](N2C(CCC(C2=O)NC(=O)[C@@H](NC1=O)CCCCN)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C |
| InChI | InChI=1S/C49H78N8O13/c1-8-9-10-11-12-16-38(59)51-34(22-24-40(61)62)44(64)55-42-30(6)70-49(69)41(29(4)5)54-45(65)36(27-31-17-19-32(58)20-18-31)56(7)48(68)37(26-28(2)3)57-39(60)23-21-35(47(57)67)53-43(63)33(52-46(42)66)15-13-14-25-50/h17-20,28-30,33-37,39,41-42,58,60H,8-16,21-27,50H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)/t30-,33+,34+,35?,36?,37+,39?,41+,42+/m1/s1 |
| InChI Key | NIHAVBBFFMHNQH-YRYBIZJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H78N8O13 |
| Molecular Weight | 987.20 g/mol |
| Exact Mass | 986.56883457 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 21 |
| CHEBI:216040 |
| DTXSID001046885 |
| (4S)-5-[[(2S,8S,11R,12S,15S)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid |
![2D Structure of (4S)-5-[[(2S,8S,11R,12S,15S)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4b98df50-8658-11ee-934a-bbec602d8976.jpg "2D Structure of (4S)-5-[[(2S,8S,11R,12S,15S)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6254 | 62.54% |
| Caco-2 | - | 0.8650 | 86.50% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4601 | 46.01% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.9148 | 91.48% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8201 | 82.01% |
| P-glycoprotein inhibitior | + | 0.7416 | 74.16% |
| P-glycoprotein substrate | + | 0.8954 | 89.54% |
| CYP3A4 substrate | + | 0.7325 | 73.25% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8255 | 82.55% |
| CYP3A4 inhibition | - | 0.7577 | 75.77% |
| CYP2C9 inhibition | - | 0.9023 | 90.23% |
| CYP2C19 inhibition | - | 0.8687 | 86.87% |
| CYP2D6 inhibition | - | 0.8560 | 85.60% |
| CYP1A2 inhibition | - | 0.9380 | 93.80% |
| CYP2C8 inhibition | + | 0.7577 | 75.77% |
| CYP inhibitory promiscuity | - | 0.9892 | 98.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4727 | 47.27% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8843 | 88.43% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | III | 0.6359 | 63.59% |
| Estrogen receptor binding | + | 0.8357 | 83.57% |
| Androgen receptor binding | + | 0.7251 | 72.51% |
| Thyroid receptor binding | + | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | - | 0.4641 | 46.41% |
| Aromatase binding | + | 0.6422 | 64.22% |
| PPAR gamma | + | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.7332 | 73.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8418 | 84.18% |
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% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.39% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.28% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.14% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.65% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.14% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.76% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.30% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.09% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.05% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.58% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.31% | 96.90% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.16% | 98.57% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.93% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.73% | 97.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.42% | 82.38% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.02% | 85.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.85% | 93.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.17% | 97.29% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 88.99% | 92.32% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.31% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.30% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.04% | 92.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.52% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.22% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.11% | 93.04% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.54% | 95.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.43% | 99.35% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.29% | 90.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.21% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.20% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.11% | 89.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.00% | 95.92% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.53% | 96.47% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.33% | 97.06% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.30% | 91.19% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.46% | 82.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.55% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.21% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.61% | 93.18% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.10% | 96.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.80% | 97.64% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.33% | 98.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.24% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.01% | 94.66% |
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 | 139586104 |
| LOTUS | LTS0140562 |
| wikiData | Q77498920 |