[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,12,21-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
| Internal ID | 3472c56c-cff0-4606-8b11-8c7384f2d8ad |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,12,21-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H64O16/c1-23(43)31-20-28-16-25(17-34(46)53-10)36(48)42(51,58-28)39(5,6)12-11-27-13-24(15-33(45)52-9)14-30(54-27)22-41(50)40(7,8)32(56-37(49)38(2,3)4)21-29(57-41)18-26(44)19-35(47)55-31/h11-12,15,17,23,26-32,36,43-44,48,50-51H,13-14,16,18-22H2,1-10H3/b12-11-,24-15+,25-17+/t23-,26-,27+,28+,29-,30+,31-,32+,36+,41+,42-/m1/s1 |
| InChI Key | HHANMGRRDYCISA-DRGVIELZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H64O16 |
| Molecular Weight | 824.90 g/mol |
| Exact Mass | 824.41943595 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,12,21-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cd1aac20-8581-11ee-9fd2-8d6837f174d4.jpg "2D Structure of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,12,21-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8793 | 87.93% |
| Caco-2 | - | 0.8591 | 85.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7310 | 73.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8041 | 80.41% |
| OATP1B3 inhibitior | + | 0.8951 | 89.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7740 | 77.40% |
| P-glycoprotein inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein substrate | + | 0.7575 | 75.75% |
| CYP3A4 substrate | + | 0.7338 | 73.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.9537 | 95.37% |
| CYP2C9 inhibition | - | 0.9251 | 92.51% |
| CYP2C19 inhibition | - | 0.8616 | 86.16% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.9402 | 94.02% |
| CYP2C8 inhibition | + | 0.7035 | 70.35% |
| CYP inhibitory promiscuity | - | 0.9771 | 97.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5982 | 59.82% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.6708 | 67.08% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6549 | 65.49% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.7879 | 78.79% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5793 | 57.93% |
| Acute Oral Toxicity (c) | III | 0.4308 | 43.08% |
| Estrogen receptor binding | + | 0.7559 | 75.59% |
| Androgen receptor binding | + | 0.7362 | 73.62% |
| Thyroid receptor binding | + | 0.5681 | 56.81% |
| Glucocorticoid receptor binding | + | 0.7600 | 76.00% |
| Aromatase binding | + | 0.6343 | 63.43% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.6562 | 65.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.8977 | 89.77% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.83% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.46% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.31% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.26% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.48% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.61% | 97.25% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.90% | 92.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.67% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.31% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.19% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.74% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.56% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.79% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.77% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.40% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.83% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.97% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.05% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.78% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.85% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.26% | 92.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.35% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101047679 |
| LOTUS | LTS0134074 |
| wikiData | Q105028128 |