Verrucamide D
| Internal ID | 99cc709b-6a16-4caa-b148-f19c948ae4dc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-6,15,21,27,36,42-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C66H110N14O18/c1-32(2)47-63(95)77(18)44(31-82)61(93)78(19)52(37(11)12)58(90)69-42(30-81)56(88)72-50(35(7)8)64(96)76(17)43(27-41-25-23-22-24-26-41)57(89)68-29-46(86)71-48(33(3)4)65(97)79(20)53(39(14)83)60(92)74-51(36(9)10)66(98)80(21)54(40(15)84)59(91)73-49(34(5)6)62(94)75(16)38(13)55(87)67-28-45(85)70-47/h22-26,32-40,42-44,47-54,81-84H,27-31H2,1-21H3,(H,67,87)(H,68,89)(H,69,90)(H,70,85)(H,71,86)(H,72,88)(H,73,91)(H,74,92)/t38-,39-,40-,42+,43-,44+,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1 |
| InChI Key | HRWLTBUENCFLGG-RBQVGXDUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C66H110N14O18 |
| Molecular Weight | 1387.70 g/mol |
| Exact Mass | 1386.81225271 g/mol |
| Topological Polar Surface Area (TPSA) | 436.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | -3.95 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 12 |
| CHEBI:67544 |
| CHEMBL1784383 |
| Q27136013 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7045 | 70.45% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6055 | 60.55% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.8769 | 87.69% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9667 | 96.67% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8050 | 80.50% |
| CYP3A4 substrate | + | 0.6612 | 66.12% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8171 | 81.71% |
| CYP3A4 inhibition | - | 0.7565 | 75.65% |
| CYP2C9 inhibition | - | 0.9204 | 92.04% |
| CYP2C19 inhibition | - | 0.8983 | 89.83% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.9390 | 93.90% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9944 | 99.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6910 | 69.10% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7186 | 71.86% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5838 | 58.38% |
| skin sensitisation | - | 0.8688 | 86.88% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8342 | 83.42% |
| Acute Oral Toxicity (c) | III | 0.6850 | 68.50% |
| Estrogen receptor binding | + | 0.7466 | 74.66% |
| Androgen receptor binding | + | 0.7226 | 72.26% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.7106 | 71.06% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.8053 | 80.53% |
| Honey bee toxicity | - | 0.8370 | 83.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8425 | 84.25% |
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 | 99.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.34% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.19% | 92.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.18% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.95% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.03% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.63% | 97.64% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 87.77% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.71% | 89.67% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.46% | 98.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.85% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.33% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.30% | 97.14% |
| CHEMBL4071 | P08311 | Cathepsin G | 84.03% | 94.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.08% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53355016 |
| LOTUS | LTS0157129 |
| wikiData | Q27136013 |