H-Glu-His-Asp-Pro-Ser-Ala-Pro-Gly-Asn-Gly-Tyr-Cys(Unk)-OMe
| Internal ID | 4d23dcf5-7c04-4715-95db-a5e3feda046c |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CC(C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)CO)C(=O)OC)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(CCC(=O)O)N |
| SMILES (Isomeric) | C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CSC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CO)C(=O)OC)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCC(=O)O)N |
| InChI | InChI=1S/C67H97N15O21S/c1-37(11-7-13-39(3)33-83)10-6-12-38(2)22-25-104-35-50(67(102)103-5)80-60(95)45(26-41-16-18-43(85)19-17-41)75-54(87)31-71-59(94)47(28-53(69)86)76-55(88)32-72-63(98)51-14-8-23-81(51)65(100)40(4)74-62(97)49(34-84)79-64(99)52-15-9-24-82(52)66(101)48(29-57(91)92)78-61(96)46(27-42-30-70-36-73-42)77-58(93)44(68)20-21-56(89)90/h10,13,16-19,22,30,36,40,44-52,83-85H,6-9,11-12,14-15,20-21,23-29,31-35,68H2,1-5H3,(H2,69,86)(H,70,73)(H,71,94)(H,72,98)(H,74,97)(H,75,87)(H,76,88)(H,77,93)(H,78,96)(H,79,99)(H,80,95)(H,89,90)(H,91,92)/b37-10+,38-22+,39-13+/t40-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1 |
| InChI Key | QQWZXNYEOJWLEI-IUHGJSQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C67H97N15O21S |
| Molecular Weight | 1480.60 g/mol |
| Exact Mass | 1479.67041634 g/mol |
| Topological Polar Surface Area (TPSA) | 587.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -3.64 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 44 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7963 | 79.63% |
| Caco-2 | - | 0.8677 | 86.77% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4907 | 49.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8064 | 80.64% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.8427 | 84.27% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9374 | 93.74% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8387 | 83.87% |
| CYP3A4 substrate | + | 0.7544 | 75.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.9011 | 90.11% |
| CYP2C9 inhibition | - | 0.8496 | 84.96% |
| CYP2C19 inhibition | - | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.8940 | 89.40% |
| CYP1A2 inhibition | - | 0.8034 | 80.34% |
| CYP2C8 inhibition | + | 0.8338 | 83.38% |
| CYP inhibitory promiscuity | - | 0.9180 | 91.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5602 | 56.02% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7686 | 76.86% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7004 | 70.04% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8703 | 87.03% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9553 | 95.53% |
| Acute Oral Toxicity (c) | III | 0.5797 | 57.97% |
| Estrogen receptor binding | + | 0.5591 | 55.91% |
| Androgen receptor binding | + | 0.7384 | 73.84% |
| Thyroid receptor binding | + | 0.7335 | 73.35% |
| Glucocorticoid receptor binding | + | 0.7795 | 77.95% |
| Aromatase binding | + | 0.7838 | 78.38% |
| PPAR gamma | + | 0.7073 | 70.73% |
| Honey bee toxicity | - | 0.6461 | 64.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8587 | 85.87% |
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 | 99.93% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.79% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.65% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.64% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.52% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.21% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.55% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.26% | 98.33% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 98.01% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.91% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.84% | 99.35% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.20% | 97.64% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 96.25% | 94.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.22% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.61% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.54% | 93.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 95.15% | 93.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.06% | 82.69% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.98% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.94% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.55% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.41% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.17% | 95.38% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.07% | 96.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.93% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.78% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.61% | 91.19% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.64% | 88.42% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 90.86% | 94.55% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.51% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.32% | 96.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 90.11% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.06% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.34% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.97% | 82.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.64% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.11% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.10% | 90.17% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.95% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.57% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.15% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.12% | 100.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 86.18% | 98.94% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.06% | 85.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.83% | 95.52% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.73% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.68% | 93.56% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 84.88% | 97.43% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.59% | 95.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.10% | 96.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.81% | 95.50% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 83.68% | 99.77% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.97% | 89.33% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.77% | 97.88% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.68% | 94.08% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.50% | 97.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.92% | 89.50% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 81.82% | 98.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.81% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.77% | 88.56% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.63% | 96.28% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.58% | 94.62% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.44% | 82.86% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 81.04% | 90.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.65% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.24% | 95.50% |
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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| PubChem | 101591816 |
| LOTUS | LTS0216901 |
| wikiData | Q105226117 |