(1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
| Internal ID | a941ee34-ead7-4ca6-a671-631df9095e1c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione |
| SMILES (Canonical) | CCC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)O1)C)C)C)C)C |
| SMILES (Isomeric) | CC[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O1)C)C)C)C)C |
| InChI | InChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3/t17-,18-,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+/m1/s1 |
| InChI Key | KAINWDADJCHLRS-XEGQTWRHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O9 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione](https://plantaedb.com/storage/docs/compounds/2023/11/70ddf940-80a4-11ee-a986-1b4ccc6d280e.jpg "2D Structure of (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | - | 0.6393 | 63.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6069 | 60.69% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7092 | 70.92% |
| P-glycoprotein inhibitior | + | 0.7488 | 74.88% |
| P-glycoprotein substrate | - | 0.5994 | 59.94% |
| CYP3A4 substrate | - | 0.5214 | 52.14% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.8290 | 82.90% |
| CYP2C9 inhibition | - | 0.8886 | 88.86% |
| CYP2C19 inhibition | - | 0.8289 | 82.89% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.7766 | 77.66% |
| CYP2C8 inhibition | - | 0.9260 | 92.60% |
| CYP inhibitory promiscuity | - | 0.9762 | 97.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6982 | 69.82% |
| Eye corrosion | - | 0.9471 | 94.71% |
| Eye irritation | - | 0.8274 | 82.74% |
| Skin irritation | - | 0.5666 | 56.66% |
| Skin corrosion | - | 0.8368 | 83.68% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4895 | 48.95% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.8302 | 83.02% |
| skin sensitisation | - | 0.9011 | 90.11% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6465 | 64.65% |
| Acute Oral Toxicity (c) | III | 0.7421 | 74.21% |
| Estrogen receptor binding | + | 0.7579 | 75.79% |
| Androgen receptor binding | + | 0.6219 | 62.19% |
| Thyroid receptor binding | - | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.7454 | 74.54% |
| Aromatase binding | + | 0.6140 | 61.40% |
| PPAR gamma | - | 0.5079 | 50.79% |
| Honey bee toxicity | - | 0.8499 | 84.99% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 | 96.77% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.67% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 86.18% | 95.72% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.30% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.99% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.65% | 98.95% |
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 | 11444457 |
| LOTUS | LTS0264317 |
| wikiData | Q105137842 |