Hydrazidomycin C
| Internal ID | 9d6b56ee-a84a-4d33-a491-7a7368ca6bf7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid hydrazides > Diacylhydrazines |
| IUPAC Name | N-[(1Z,7Z,10Z)-hexadeca-1,7,10-trienyl]-N'-(2-methoxyacetyl)decanehydrazide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H52N2O3/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-26-31(30-28(32)27-34-3)29(33)25-23-21-19-11-9-7-5-2/h12-13,15-16,24,26H,4-11,14,17-23,25,27H2,1-3H3,(H,30,32)/b13-12-,16-15-,26-24- |
| InChI Key | PTGPQHFNNAPOOT-OFWSQGBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H52N2O3 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.39779352 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 7.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 22 |
| SCHEMBL14148465 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9571 | 95.71% |
| Caco-2 | - | 0.7759 | 77.59% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7634 | 76.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7666 | 76.66% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9664 | 96.64% |
| P-glycoprotein inhibitior | + | 0.7269 | 72.69% |
| P-glycoprotein substrate | - | 0.7428 | 74.28% |
| CYP3A4 substrate | + | 0.5819 | 58.19% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | - | 0.7455 | 74.55% |
| CYP2C9 inhibition | - | 0.7966 | 79.66% |
| CYP2C19 inhibition | - | 0.6960 | 69.60% |
| CYP2D6 inhibition | - | 0.8962 | 89.62% |
| CYP1A2 inhibition | - | 0.7525 | 75.25% |
| CYP2C8 inhibition | - | 0.6200 | 62.00% |
| CYP inhibitory promiscuity | - | 0.9628 | 96.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.4914 | 49.14% |
| Eye corrosion | - | 0.9580 | 95.80% |
| Eye irritation | - | 0.8772 | 87.72% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7145 | 71.45% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5235 | 52.35% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5282 | 52.82% |
| Acute Oral Toxicity (c) | III | 0.6200 | 62.00% |
| Estrogen receptor binding | + | 0.5665 | 56.65% |
| Androgen receptor binding | - | 0.7504 | 75.04% |
| Thyroid receptor binding | - | 0.5134 | 51.34% |
| Glucocorticoid receptor binding | - | 0.6064 | 60.64% |
| Aromatase binding | - | 0.6811 | 68.11% |
| PPAR gamma | + | 0.5170 | 51.70% |
| Honey bee toxicity | - | 0.9372 | 93.72% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7978 | 79.78% |
| Fish aquatic toxicity | + | 0.8308 | 83.08% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.88% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.60% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.95% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.43% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.30% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.24% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.17% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.63% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.93% | 86.67% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.61% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.14% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.45% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53483942 |
| LOTUS | LTS0031684 |
| wikiData | Q77377488 |