Hymenamide D
| Internal ID | 498b2cdf-aade-4714-9460-557aa7fbf8f6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[(3S,6R,9R,15S,18R,21S,24S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H55N7O10/c1-6-21(4)31-38(55)45-16-8-10-29(45)36(53)41-26(18-23-11-13-24(46)14-12-23)34(51)42-27(19-30(47)48)37(54)44-15-7-9-28(44)35(52)40-25(17-20(2)3)33(50)39-22(5)32(49)43-31/h11-14,20-22,25-29,31,46H,6-10,15-19H2,1-5H3,(H,39,50)(H,40,52)(H,41,53)(H,42,51)(H,43,49)(H,47,48)/t21-,22+,25-,26+,27-,28-,29+,31-/m0/s1 |
| InChI Key | QBTIITFMJQCGKE-RYAMINAKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H55N7O10 |
| Molecular Weight | 769.90 g/mol |
| Exact Mass | 769.40104098 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6588 | 65.88% |
| Caco-2 | - | 0.8716 | 87.16% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7055 | 70.55% |
| OATP2B1 inhibitior | + | 0.5578 | 55.78% |
| OATP1B1 inhibitior | + | 0.8254 | 82.54% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8427 | 84.27% |
| P-glycoprotein inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein substrate | + | 0.8652 | 86.52% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8225 | 82.25% |
| CYP3A4 inhibition | - | 0.9489 | 94.89% |
| CYP2C9 inhibition | - | 0.9295 | 92.95% |
| CYP2C19 inhibition | - | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.9400 | 94.00% |
| CYP2C8 inhibition | + | 0.5708 | 57.08% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6561 | 65.61% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.7950 | 79.50% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4913 | 49.13% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8878 | 88.78% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4548 | 45.48% |
| Acute Oral Toxicity (c) | III | 0.5554 | 55.54% |
| Estrogen receptor binding | + | 0.8080 | 80.80% |
| Androgen receptor binding | + | 0.6981 | 69.81% |
| Thyroid receptor binding | + | 0.5258 | 52.58% |
| Glucocorticoid receptor binding | + | 0.6231 | 62.31% |
| Aromatase binding | + | 0.6185 | 61.85% |
| PPAR gamma | + | 0.7543 | 75.43% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8667 | 86.67% |
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 | 99.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 96.59% | 90.93% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.51% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.99% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.15% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.83% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.26% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.55% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.11% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.91% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.46% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.47% | 95.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.42% | 97.64% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 84.05% | 92.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.94% | 93.40% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.64% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.41% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.02% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.84% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
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 | 146001396 |
| LOTUS | LTS0065174 |
| wikiData | Q105217998 |