Hymenamide H
| Internal ID | fe82c244-ccdb-47d2-a5bb-def21ab8a490 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,12S,15S,18S,24S,27S,30S)-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-3,15-bis(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N1)C(C)C)CC5=CNC6=CC=CC=C65)CC(C)C)C(C)O |
| SMILES (Isomeric) | C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)CC5=CNC6=CC=CC=C65)CC(C)C)O |
| InChI | InChI=1S/C47H69N9O9/c1-25(2)21-32-40(58)53-39(28(7)57)47(65)56-20-12-17-37(56)44(62)51-34(22-26(3)4)45(63)54-18-10-15-35(54)42(60)50-33(23-29-24-48-31-14-9-8-13-30(29)31)41(59)52-38(27(5)6)46(64)55-19-11-16-36(55)43(61)49-32/h8-9,13-14,24-28,32-39,48,57H,10-12,15-23H2,1-7H3,(H,49,61)(H,50,60)(H,51,62)(H,52,59)(H,53,58)/t28-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1 |
| InChI Key | HOQHZAISJNVLMZ-OFNUPPCRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H69N9O9 |
| Molecular Weight | 904.10 g/mol |
| Exact Mass | 903.52182481 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| (3S,6S,12S,15S,18S,24S,27S,30S)-12-((1R)-1-hydroxyethyl)-27-(1H-indol-3-ylmethyl)-3,15-bis(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo(28.3.0.06,10.018,22)tritriacontane-2,5,11,14,17,23,26,29-octone |
| (3S,6S,12S,15S,18S,24S,27S,30S)-12-(1-hydroxyethyl)-27-(1H-indol-3-ylmethyl)-3,15-bis(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo(28.3.0.06,10.018,22)tritriacontane-2,5,11,14,17,23,26,29-octone |
| (3S,6S,12S,15S,18S,24S,27S,30S)-12-(1-hydroxyethyl)-27-(1H-indol-3-ylmethyl)-3,15-bis(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone |
| (3S,6S,12S,15S,18S,24S,27S,30S)-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-3,15-bis(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone |
| RefChem:147320 |
| CHEMBL525937 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8607 | 86.07% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7563 | 75.63% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.8868 | 88.68% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8945 | 89.45% |
| P-glycoprotein inhibitior | + | 0.7493 | 74.93% |
| P-glycoprotein substrate | + | 0.7903 | 79.03% |
| CYP3A4 substrate | + | 0.6740 | 67.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7769 | 77.69% |
| CYP3A4 inhibition | - | 0.7323 | 73.23% |
| CYP2C9 inhibition | - | 0.8765 | 87.65% |
| CYP2C19 inhibition | - | 0.8413 | 84.13% |
| CYP2D6 inhibition | - | 0.9128 | 91.28% |
| CYP1A2 inhibition | - | 0.9083 | 90.83% |
| CYP2C8 inhibition | - | 0.6719 | 67.19% |
| CYP inhibitory promiscuity | - | 0.8818 | 88.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6377 | 63.77% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.7901 | 79.01% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4176 | 41.76% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5682 | 56.82% |
| skin sensitisation | - | 0.9103 | 91.03% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6771 | 67.71% |
| Acute Oral Toxicity (c) | III | 0.6370 | 63.70% |
| Estrogen receptor binding | + | 0.8236 | 82.36% |
| Androgen receptor binding | + | 0.6159 | 61.59% |
| Thyroid receptor binding | + | 0.6060 | 60.60% |
| Glucocorticoid receptor binding | + | 0.6255 | 62.55% |
| Aromatase binding | + | 0.6088 | 60.88% |
| PPAR gamma | + | 0.7844 | 78.44% |
| Honey bee toxicity | - | 0.8533 | 85.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8375 | 83.75% |
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 | 99.74% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.86% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.65% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.56% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.54% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.97% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.32% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.01% | 94.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.66% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.04% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.63% | 95.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.28% | 95.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.26% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.22% | 95.89% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.08% | 83.10% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.89% | 92.12% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.74% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.30% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.70% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.30% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.34% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.79% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.31% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.55% | 82.38% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.81% | 98.57% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.01% | 93.99% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.87% | 95.71% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.50% | 97.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.09% | 90.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.06% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10373534 |
| LOTUS | LTS0140132 |
| wikiData | Q105031482 |