Stylopeptide 2
| Internal ID | 06e2a755-17c8-4bce-84a4-43bd27e67e46 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6S,12S,15S,21S,24S,30S,33S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H84N10O12/c1-37(2)32-44-54(76)66-46(33-38(3)4)60(82)70-28-12-20-49(70)57(79)67-47(35-41-18-10-7-11-19-41)61(83)71-29-13-21-50(71)58(80)68-48(36-42-24-26-43(75)27-25-42)62(84)72-30-14-23-52(72)59(81)69-53(39(5)74)63(85)73-31-15-22-51(73)56(78)65-45(55(77)64-44)34-40-16-8-6-9-17-40/h6-11,16-19,24-27,37-39,44-53,74-75H,12-15,20-23,28-36H2,1-5H3,(H,64,77)(H,65,78)(H,66,76)(H,67,79)(H,68,80)(H,69,81)/t39-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+/m1/s1 |
| InChI Key | NFZPQFVRYHBICX-BAVUVXMLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C63H84N10O12 |
| Molecular Weight | 1173.40 g/mol |
| Exact Mass | 1172.62701815 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 11 |
| CHEMBL256499 |
| NSC744475 |
| NSC-744475 |
| cyclo [L-Pro.L-Thr.L-Pro.L-Phe.L-Leu.L-Leu-L-Pro.L-Phe.L-Pro.L-Tyr] |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8117 | 81.17% |
| Caco-2 | - | 0.8662 | 86.62% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8048 | 80.48% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9482 | 94.82% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.8290 | 82.90% |
| CYP3A4 substrate | + | 0.6306 | 63.06% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7487 | 74.87% |
| CYP3A4 inhibition | - | 0.7284 | 72.84% |
| CYP2C9 inhibition | - | 0.8736 | 87.36% |
| CYP2C19 inhibition | - | 0.8384 | 83.84% |
| CYP2D6 inhibition | - | 0.8730 | 87.30% |
| CYP1A2 inhibition | - | 0.9658 | 96.58% |
| CYP2C8 inhibition | + | 0.4657 | 46.57% |
| CYP inhibitory promiscuity | - | 0.9392 | 93.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6692 | 66.92% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.9115 | 91.15% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4730 | 47.30% |
| Acute Oral Toxicity (c) | III | 0.6827 | 68.27% |
| Estrogen receptor binding | + | 0.7835 | 78.35% |
| Androgen receptor binding | + | 0.7539 | 75.39% |
| Thyroid receptor binding | + | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.6097 | 60.97% |
| PPAR gamma | + | 0.7787 | 77.87% |
| Honey bee toxicity | - | 0.8684 | 86.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 | 99.91% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 96.24% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.85% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.65% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.51% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.29% | 82.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.19% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.55% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.43% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.74% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.03% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.60% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.82% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.68% | 93.00% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 83.58% | 87.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.69% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44448210 |
| LOTUS | LTS0273587 |
| wikiData | Q105178779 |