MC-HilA
| Internal ID | 11977ae0-a530-468f-8b99-2e5ed0f66ab8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CCC(C)CC1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N(C(=C)C(=O)NC(C(=O)N1)C)C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)C)C)C(=O)O |
| SMILES (Isomeric) | CC[C@H](C)C[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N1)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)C)C)C(=O)O |
| InChI | InChI=1S/C47H69N7O12/c1-12-25(2)23-36-45(61)53-39(47(64)65)29(6)41(57)48-30(7)42(58)50-34(19-18-26(3)22-27(4)37(66-11)24-33-16-14-13-15-17-33)28(5)40(56)51-35(46(62)63)20-21-38(55)54(10)32(9)44(60)49-31(8)43(59)52-36/h13-19,22,25,27-31,34-37,39H,9,12,20-21,23-24H2,1-8,10-11H3,(H,48,57)(H,49,60)(H,50,58)(H,51,56)(H,52,59)(H,53,61)(H,62,63)(H,64,65)/b19-18+,26-22+/t25-,27-,28-,29-,30-,31+,34-,35+,36-,37-,39+/m0/s1 |
| InChI Key | WWIGXTSAJMYWND-JSIJJRETSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H69N7O12 |
| Molecular Weight | 924.10 g/mol |
| Exact Mass | 923.50042066 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5741 | 57.41% |
| Caco-2 | - | 0.8654 | 86.54% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8274 | 82.74% |
| OATP1B3 inhibitior | + | 0.8998 | 89.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9140 | 91.40% |
| BSEP inhibitior | + | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | + | 0.7480 | 74.80% |
| P-glycoprotein substrate | + | 0.8195 | 81.95% |
| CYP3A4 substrate | + | 0.7231 | 72.31% |
| CYP2C9 substrate | + | 0.5710 | 57.10% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | + | 0.6065 | 60.65% |
| CYP2C9 inhibition | - | 0.7237 | 72.37% |
| CYP2C19 inhibition | - | 0.7075 | 70.75% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | - | 0.7918 | 79.18% |
| CYP2C8 inhibition | + | 0.7163 | 71.63% |
| CYP inhibitory promiscuity | - | 0.7705 | 77.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9040 | 90.40% |
| Skin irritation | - | 0.7709 | 77.09% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6691 | 66.91% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5389 | 53.89% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8116 | 81.16% |
| Acute Oral Toxicity (c) | III | 0.5438 | 54.38% |
| Estrogen receptor binding | + | 0.8079 | 80.79% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.5846 | 58.46% |
| Glucocorticoid receptor binding | + | 0.6389 | 63.89% |
| Aromatase binding | + | 0.5903 | 59.03% |
| PPAR gamma | + | 0.7865 | 78.65% |
| Honey bee toxicity | - | 0.7069 | 70.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 99.79% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.07% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.53% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.23% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.50% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.80% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.78% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.75% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.44% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.90% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.15% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.14% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.88% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.47% | 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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| There are no matching plants. |
| PubChem | 146684965 |
| LOTUS | LTS0229720 |
| wikiData | Q104246747 |