[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,30S,32S,35R)-23-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
| Internal ID | 3a435690-8e5f-4df4-9aaa-79b3425aa1bf |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,30S,32S,35R)-23-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate |
| SMILES (Canonical) | CCC1CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C2CCCCN2C(=O)C(=O)C3(C(CCC(O3)CC(C(=CC=CC=C1)C)OC)C)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C |
| SMILES (Isomeric) | CC[C@H]1C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@@H](CC[C@H](O3)C[C@@H](C(=CC=CC=C1)C)OC)C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C |
| InChI | InChI=1S/C57H89NO16/c1-12-40-19-15-13-14-18-34(2)46(69-9)30-42-23-21-39(7)57(68,74-42)52(64)53(65)58-25-17-16-20-43(58)54(66)72-47(31-44(61)35(3)26-37(5)49(62)51(71-11)50(63)38(6)28-40)36(4)27-41-22-24-45(48(29-41)70-10)73-55(67)56(8,32-59)33-60/h13-15,18-19,26,35-36,38-43,45-49,51,59-60,62,68H,12,16-17,20-25,27-33H2,1-11H3/b14-13?,19-15?,34-18?,37-26-/t35-,36-,38-,39-,40-,41+,42+,43+,45-,46+,47+,48-,49-,51-,57-/m1/s1 |
| InChI Key | XDJOFARUBVHYGE-RCTARFDGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C57H89NO16 |
| Molecular Weight | 1044.30 g/mol |
| Exact Mass | 1043.61813575 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,30S,32S,35R)-23-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/98dd65a0-857d-11ee-8c03-938e671231ce.jpg "2D Structure of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,30S,32S,35R)-23-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,29,35-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5292 | 52.92% |
| Caco-2 | - | 0.8574 | 85.74% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5988 | 59.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8077 | 80.77% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9889 | 98.89% |
| P-glycoprotein inhibitior | + | 0.7544 | 75.44% |
| P-glycoprotein substrate | + | 0.8966 | 89.66% |
| CYP3A4 substrate | + | 0.7747 | 77.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8938 | 89.38% |
| CYP3A4 inhibition | - | 0.9164 | 91.64% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.9001 | 90.01% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.8995 | 89.95% |
| CYP2C8 inhibition | + | 0.8181 | 81.81% |
| CYP inhibitory promiscuity | - | 0.8996 | 89.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4427 | 44.27% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7619 | 76.19% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5012 | 50.12% |
| skin sensitisation | - | 0.8646 | 86.46% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.8290 | 82.90% |
| Acute Oral Toxicity (c) | III | 0.6553 | 65.53% |
| Estrogen receptor binding | + | 0.8344 | 83.44% |
| Androgen receptor binding | + | 0.8244 | 82.44% |
| Thyroid receptor binding | + | 0.7152 | 71.52% |
| Glucocorticoid receptor binding | + | 0.7855 | 78.55% |
| Aromatase binding | - | 0.7363 | 73.63% |
| PPAR gamma | + | 0.8252 | 82.52% |
| Honey bee toxicity | - | 0.5781 | 57.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6901 | 69.01% |
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 |
|---|---|---|---|---|
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 99.83% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.97% | 98.95% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 96.89% | 92.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.97% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.40% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.24% | 96.95% |
| CHEMBL2052031 | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | 92.23% | 88.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.02% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.26% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.18% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.60% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.23% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.87% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 89.19% | 96.01% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.70% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.43% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.18% | 96.90% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.42% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.87% | 91.19% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.77% | 90.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.07% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.99% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.49% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.06% | 92.88% |
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 | 139583951 |
| LOTUS | LTS0156173 |
| wikiData | Q75069640 |