N-[(3S,6S,12R,15S,16R,19S,22S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide;(10R,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone
| Internal ID | ab0fafc8-53af-4b3f-a1cd-e78af056d0f4 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | N-[(3S,6S,12R,15S,16R,19S,22S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide;(10R,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H49N7O10.C28H35N3O7/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36;1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53);5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b;7-5-,10-9-,18-13-/t25-,29-,30+,31+,32+,34+,35+;19-,20-,26-/m11/s1 |
| InChI Key | MVTQIFVKRXBCHS-UKIOBPFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C71H84N10O17 |
| Molecular Weight | 1349.50 g/mol |
| Exact Mass | 1348.60159125 g/mol |
| Topological Polar Surface Area (TPSA) | 364.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[(3S,6S,12R,15S,16R,19S,22S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide;(10R,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/e74a4fd0-857f-11ee-bbab-79ffb713d318.jpg "2D Structure of N-[(3S,6S,12R,15S,16R,19S,22S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide;(10R,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7830 | 78.30% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6779 | 67.79% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8015 | 80.15% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.8046 | 80.46% |
| OCT2 inhibitior | - | 0.9061 | 90.61% |
| BSEP inhibitior | + | 0.9751 | 97.51% |
| P-glycoprotein inhibitior | + | 0.7742 | 77.42% |
| P-glycoprotein substrate | + | 0.8781 | 87.81% |
| CYP3A4 substrate | + | 0.7455 | 74.55% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.7362 | 73.62% |
| CYP2C9 inhibition | - | 0.7975 | 79.75% |
| CYP2C19 inhibition | - | 0.8198 | 81.98% |
| CYP2D6 inhibition | - | 0.8603 | 86.03% |
| CYP1A2 inhibition | - | 0.8027 | 80.27% |
| CYP2C8 inhibition | + | 0.8743 | 87.43% |
| CYP inhibitory promiscuity | - | 0.8983 | 89.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9111 | 91.11% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6711 | 67.11% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6664 | 66.64% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9144 | 91.44% |
| Acute Oral Toxicity (c) | III | 0.5998 | 59.98% |
| Estrogen receptor binding | + | 0.8352 | 83.52% |
| Androgen receptor binding | + | 0.7715 | 77.15% |
| Thyroid receptor binding | + | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | + | 0.6799 | 67.99% |
| Aromatase binding | + | 0.5932 | 59.32% |
| PPAR gamma | + | 0.8091 | 80.91% |
| Honey bee toxicity | - | 0.6200 | 62.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 | 99.61% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.27% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.04% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.15% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.51% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.66% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.60% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.96% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.85% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.79% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.67% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.52% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.20% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.05% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.48% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.19% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.38% | 96.38% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 86.67% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.28% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.47% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.69% | 97.64% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.68% | 97.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.77% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.81% | 100.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.69% | 98.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.60% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 133082134 |
| LOTUS | LTS0186030 |
| wikiData | Q104396308 |