Humidimycin
| Internal ID | de0bb028-98da-4791-b54f-e9ce2fdb5c47 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(1S,4S,7S,13R,19R,22S,25S,28S,31S,36S,39S,45S,51S,54S,60S)-4-benzyl-25,45-bis[(2S)-butan-2-yl]-60-(carboxymethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28-propan-2-yl-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecazatricyclo[34.21.5.413,54]hexahexacontane-31-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-2-yl)propanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C3CSSCC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)NC(=O)CC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C)CC4=CC=CC=C4)NC(=O)C(NC2=O)CC(=O)O)CC5=CC=C(C=C5)O)C)C(C)CC)C(C)C)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC8=CC=CC=C8N7)C(=O)O)CO |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H]3CSSC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)C)CC4=CC=CC=C4)NC(=O)[C@@H](NC2=O)CC(=O)O)CC5=CC=C(C=C5)O)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC8=CC=CC=C8N7)C(=O)O)CO |
| InChI | InChI=1S/C98H132N22O27S4/c1-11-50(7)80-95(143)102-41-75(125)107-68(43-121)91(139)116-71-46-150-151-47-72(94(142)112-64(33-55-23-17-14-18-24-55)88(136)115-67(98(146)147)36-58-35-57-25-19-20-26-60(57)105-58)117-96(144)79(49(5)6)119-97(145)81(51(8)12-2)120-83(131)53(10)104-86(134)62(34-56-27-29-59(122)30-28-56)106-74(124)40-101-85(133)69-44-148-149-45-70(92(140)110-61(31-48(3)4)84(132)100-42-77(127)118-80)108-73(123)37-65(113-90(138)66(38-78(128)129)114-93(71)141)89(137)111-63(32-54-21-15-13-16-22-54)87(135)103-52(9)82(130)99-39-76(126)109-69/h13-30,35,48-53,61-72,79-81,105,121-122H,11-12,31-34,36-47H2,1-10H3,(H,99,130)(H,100,132)(H,101,133)(H,102,143)(H,103,135)(H,104,134)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,110,140)(H,111,137)(H,112,142)(H,113,138)(H,114,141)(H,115,136)(H,116,139)(H,117,144)(H,118,127)(H,119,145)(H,120,131)(H,128,129)(H,146,147)/t50-,51-,52-,53-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,79-,80-,81-/m0/s1 |
| InChI Key | KEGZLFHRZXUETN-KUYIIAQISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C98H132N22O27S4 |
| Molecular Weight | 2178.50 g/mol |
| Exact Mass | 2177.8548666 g/mol |
| Topological Polar Surface Area (TPSA) | 843.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | -4.57 |
| H-Bond Acceptor | 29 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9456 | 94.56% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5928 | 59.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7988 | 79.88% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.8447 | 84.47% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9614 | 96.14% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8795 | 87.95% |
| CYP3A4 substrate | + | 0.7477 | 74.77% |
| CYP2C9 substrate | - | 0.7987 | 79.87% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.5828 | 58.28% |
| CYP2C9 inhibition | - | 0.7336 | 73.36% |
| CYP2C19 inhibition | - | 0.6930 | 69.30% |
| CYP2D6 inhibition | - | 0.8544 | 85.44% |
| CYP1A2 inhibition | - | 0.7813 | 78.13% |
| CYP2C8 inhibition | + | 0.8463 | 84.63% |
| CYP inhibitory promiscuity | - | 0.6241 | 62.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5911 | 59.11% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7209 | 72.09% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8543 | 85.43% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6335 | 63.35% |
| Acute Oral Toxicity (c) | III | 0.5409 | 54.09% |
| Estrogen receptor binding | - | 0.5517 | 55.17% |
| Androgen receptor binding | + | 0.7849 | 78.49% |
| Thyroid receptor binding | + | 0.8074 | 80.74% |
| Glucocorticoid receptor binding | + | 0.8408 | 84.08% |
| Aromatase binding | + | 0.8173 | 81.73% |
| PPAR gamma | + | 0.7613 | 76.13% |
| Honey bee toxicity | - | 0.6314 | 63.14% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 99.98% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 99.96% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.76% | 93.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.92% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.51% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.86% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.80% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 97.47% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL1801 | P00747 | Plasminogen | 97.19% | 92.44% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.58% | 99.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.46% | 90.20% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.11% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.78% | 95.93% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.88% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.80% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.37% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.02% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.37% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.26% | 99.17% |
| CHEMBL4071 | P08311 | Cathepsin G | 93.10% | 94.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.58% | 93.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.07% | 89.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.86% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.16% | 82.69% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.34% | 92.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.55% | 95.89% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 87.82% | 96.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.42% | 93.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 86.78% | 99.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.48% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.06% | 93.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.98% | 99.15% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.69% | 97.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.13% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.65% | 94.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.56% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.03% | 85.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.93% | 82.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.13% | 92.97% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.64% | 90.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.62% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 81.02% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.96% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.60% | 95.83% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.48% | 94.62% |
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 | 139588188 |
| LOTUS | LTS0177326 |
| wikiData | Q105139961 |