(1S,2S,5S,7S,10R,11R,14R,16R,19S,20S,23S,25S,28R,29R,32R,34R)-5-ethyl-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
| Internal ID | c2b6a72b-19cc-4897-b16d-7ded35c19a15 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2S,5S,7S,10R,11R,14R,16R,19S,20S,23S,25S,28R,29R,32R,34R)-5-ethyl-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H66O12/c1-9-29-21-33-13-17-36(52-33)27(7)40(44)48-23(3)19-31-11-15-34(50-31)25(5)38(42)46-22(2)18-30-10-14-35(49-30)26(6)39(43)47-24(4)20-32-12-16-37(51-32)28(8)41(45)53-29/h22-37H,9-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-/m0/s1 |
| InChI Key | YPUPRVWRYDPGCW-GGOMOPATSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C41H66O12 |
| Molecular Weight | 751.00 g/mol |
| Exact Mass | 750.45542754 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEMBL300034 |
![2D Structure of (1S,2S,5S,7S,10R,11R,14R,16R,19S,20S,23S,25S,28R,29R,32R,34R)-5-ethyl-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/5cece040-833d-11ee-b1e9-bbc3dae1cd3c.jpg "2D Structure of (1S,2S,5S,7S,10R,11R,14R,16R,19S,20S,23S,25S,28R,29R,32R,34R)-5-ethyl-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | - | 0.8055 | 80.55% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6069 | 60.69% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| 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 | + | 0.6134 | 61.34% |
| P-glycoprotein inhibitior | + | 0.7836 | 78.36% |
| 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 | - | 0.8695 | 86.95% |
| 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 | + | 0.6535 | 65.35% |
| 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 | + | 0.7737 | 77.37% |
| Androgen receptor binding | + | 0.7006 | 70.06% |
| Thyroid receptor binding | - | 0.5520 | 55.20% |
| Glucocorticoid receptor binding | + | 0.7208 | 72.08% |
| Aromatase binding | + | 0.6058 | 60.58% |
| PPAR gamma | + | 0.6308 | 63.08% |
| Honey bee toxicity | - | 0.8499 | 84.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| 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 | 44293442 |
| LOTUS | LTS0161512 |
| wikiData | Q105351871 |