(7E,9S,12S,13R,16E,22R)-12-(hydroxymethyl)-22-[(Z)-[(2S,4Z)-4-(5-methoxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione
| Internal ID | c1c6aaff-74b8-44af-812d-4db6a01ea225 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (7E,9S,12S,13R,16E,22R)-12-(hydroxymethyl)-22-[(Z)-[(2S,4Z)-4-(5-methoxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione |
| SMILES (Canonical) | CC1=CCC2=CC=C(N2)C3=NC(C(O3)COC(=O)C(=CC(=O)OC4C1OC(=O)C4(C)CO)CC(C)C)C=C5C(OCC5=C(C)CCCOC)CC(C)C |
| SMILES (Isomeric) | C/C/1=C\CC2=CC=C(N2)C3=N[C@@H](C(O3)COC(=O)/C(=C/C(=O)O[C@H]4[C@H]1OC(=O)[C@@]4(C)CO)/CC(C)C)/C=C/5\[C@@H](OC\C5=C(\C)/CCCOC)CC(C)C |
| InChI | InChI=1S/C41H56N2O10/c1-23(2)16-27-18-35(45)52-37-36(53-40(47)41(37,7)22-44)26(6)11-12-28-13-14-31(42-28)38-43-32(34(51-38)21-50-39(27)46)19-29-30(25(5)10-9-15-48-8)20-49-33(29)17-24(3)4/h11,13-14,18-19,23-24,32-34,36-37,42,44H,9-10,12,15-17,20-22H2,1-8H3/b26-11+,27-18+,29-19-,30-25+/t32-,33+,34?,36+,37+,41+/m1/s1 |
| InChI Key | LVCBUCRONSGDKJ-XMHQGNNVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H56N2O10 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.39349599 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (7E,9S,12S,13R,16E,22R)-12-(hydroxymethyl)-22-[(Z)-[(2S,4Z)-4-(5-methoxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/b3d11ff0-86b1-11ee-90f4-bd6c5dc11985.jpg "2D Structure of (7E,9S,12S,13R,16E,22R)-12-(hydroxymethyl)-22-[(Z)-[(2S,4Z)-4-(5-methoxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9277 | 92.77% |
| Caco-2 | - | 0.8313 | 83.13% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4782 | 47.82% |
| OATP2B1 inhibitior | - | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.8340 | 83.40% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9882 | 98.82% |
| P-glycoprotein inhibitior | + | 0.8398 | 83.98% |
| P-glycoprotein substrate | + | 0.8116 | 81.16% |
| CYP3A4 substrate | + | 0.7425 | 74.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.7299 | 72.99% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.8375 | 83.75% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.8092 | 80.92% |
| CYP2C8 inhibition | + | 0.7941 | 79.41% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4683 | 46.83% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.7487 | 74.87% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7222 | 72.22% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7021 | 70.21% |
| skin sensitisation | - | 0.8057 | 80.57% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6581 | 65.81% |
| Acute Oral Toxicity (c) | III | 0.6046 | 60.46% |
| Estrogen receptor binding | + | 0.8355 | 83.55% |
| Androgen receptor binding | + | 0.7265 | 72.65% |
| Thyroid receptor binding | + | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.7642 | 76.42% |
| Aromatase binding | + | 0.6834 | 68.34% |
| PPAR gamma | + | 0.7508 | 75.08% |
| Honey bee toxicity | - | 0.6716 | 67.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6460 | 64.60% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.55% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.82% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.43% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 90.34% | 85.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.18% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.37% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.12% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.95% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.53% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.27% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.23% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.21% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.07% | 90.08% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.81% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.59% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.02% | 85.94% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.81% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.63% | 93.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.61% | 91.71% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.56% | 89.44% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.28% | 82.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.82% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.27% | 96.77% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.00% | 93.31% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 80.33% | 85.40% |
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 | 163187285 |
| LOTUS | LTS0241687 |
| wikiData | Q105157767 |