N-(Cyclohexylcarbonyl)-D-alanine 11-ester with 19-hydroxyansatrienol A (all-xi)-
| Internal ID | b400a162-7f75-4602-912a-0669c3785561 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(6Z,8Z,10Z,16Z)-15,24-dihydroxy-5-methoxy-14,16-dimethyl-3,21,22-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24)-hexaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate |
| SMILES (Canonical) | CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=O)C(=O)C(=C2O)CCC=C(C1O)C)OC)OC(=O)C(C)NC(=O)C3CCCCC3 |
| SMILES (Isomeric) | CC1C(C/C=C\C=C/C=C\C(CC(=O)NC2=CC(=O)C(=O)C(=C2O)CC/C=C(\C1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3 |
| InChI | InChI=1S/C36H48N2O9/c1-22-14-13-18-27-33(42)28(21-29(39)34(27)43)38-31(40)20-26(46-4)17-11-6-5-7-12-19-30(23(2)32(22)41)47-36(45)24(3)37-35(44)25-15-9-8-10-16-25/h5-7,11-12,14,17,21,23-26,30,32,41-42H,8-10,13,15-16,18-20H2,1-4H3,(H,37,44)(H,38,40)/b6-5-,12-7-,17-11-,22-14-/t23?,24-,26?,30?,32?/m1/s1 |
| InChI Key | HYWXXXJZXNFLKQ-VMVMLMRHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H48N2O9 |
| Molecular Weight | 652.80 g/mol |
| Exact Mass | 652.33598111 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| D-Alanine, N-(cyclohexylcarbonyl)-, 11-ester with 19-hydroxyansatrienol A, (all-xi)- |
| SCHEMBL29711575 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7933 | 79.33% |
| Caco-2 | - | 0.8296 | 82.96% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7661 | 76.61% |
| OATP2B1 inhibitior | - | 0.7033 | 70.33% |
| OATP1B1 inhibitior | + | 0.8381 | 83.81% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.8267 | 82.67% |
| P-glycoprotein inhibitior | + | 0.7721 | 77.21% |
| P-glycoprotein substrate | + | 0.7627 | 76.27% |
| CYP3A4 substrate | + | 0.7377 | 73.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.8563 | 85.63% |
| CYP2C9 inhibition | - | 0.8577 | 85.77% |
| CYP2C19 inhibition | - | 0.8556 | 85.56% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.8739 | 87.39% |
| CYP2C8 inhibition | + | 0.6565 | 65.65% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5559 | 55.59% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.7447 | 74.47% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7083 | 70.83% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8936 | 89.36% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.7998 | 79.98% |
| Thyroid receptor binding | + | 0.5313 | 53.13% |
| Glucocorticoid receptor binding | + | 0.7982 | 79.82% |
| Aromatase binding | - | 0.4937 | 49.37% |
| PPAR gamma | + | 0.7320 | 73.20% |
| Honey bee toxicity | - | 0.6840 | 68.40% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7922 | 79.22% |
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 | 99.13% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.40% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.41% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.86% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.58% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.09% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.98% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.92% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.24% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.29% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.84% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.99% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.95% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.93% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.52% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.85% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.43% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.13% | 94.33% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.78% | 95.52% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.67% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.38% | 92.88% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.74% | 99.15% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.49% | 93.04% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.07% | 94.00% |
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| PubChem | 6449099 |
| LOTUS | LTS0167299 |
| wikiData | Q105110654 |