(2S,3R,4S)-4-[(2R,5S,7S,8R,9R)-2-[(2S,5S)-5-ethyl-5-[(2S,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
| Internal ID | 2afe1f1b-43e2-458d-a75d-a80b2f688afb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2S,3R,4S)-4-[(2R,5S,7S,8R,9R)-2-[(2S,5S)-5-ethyl-5-[(2S,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H71NO12/c1-10-43(18-16-35(55-43)42(8)19-20-44(58-42)24-33(47)29(5)38(56-44)30(6)37(52-9)31(7)40(48)49)39-27(3)23-34(54-39)36-26(2)22-28(4)45(51,57-36)25-53-41(50)46-21-17-32-14-12-11-13-15-32/h11-15,26-31,33-39,47,51H,10,16-25H2,1-9H3,(H,46,50)(H,48,49)/t26-,27-,28+,29+,30-,31-,33-,34+,35-,36-,37+,38+,39-,42+,43-,44-,45+/m0/s1 |
| InChI Key | YCQYVMAXZSDMGK-GWLGLGSPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H71NO12 |
| Molecular Weight | 818.00 g/mol |
| Exact Mass | 817.49762670 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S)-4-[(2R,5S,7S,8R,9R)-2-[(2S,5S)-5-ethyl-5-[(2S,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/00114660-8625-11ee-a619-d966073748d9.jpg "2D Structure of (2S,3R,4S)-4-[(2R,5S,7S,8R,9R)-2-[(2S,5S)-5-ethyl-5-[(2S,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9555 | 95.55% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6187 | 61.87% |
| OATP2B1 inhibitior | - | 0.8689 | 86.89% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9182 | 91.82% |
| P-glycoprotein inhibitior | + | 0.7780 | 77.80% |
| P-glycoprotein substrate | + | 0.9136 | 91.36% |
| CYP3A4 substrate | + | 0.7424 | 74.24% |
| CYP2C9 substrate | + | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | + | 0.7354 | 73.54% |
| CYP2C9 inhibition | - | 0.7523 | 75.23% |
| CYP2C19 inhibition | - | 0.7609 | 76.09% |
| CYP2D6 inhibition | - | 0.8074 | 80.74% |
| CYP1A2 inhibition | - | 0.8464 | 84.64% |
| CYP2C8 inhibition | + | 0.8000 | 80.00% |
| CYP inhibitory promiscuity | - | 0.7223 | 72.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5592 | 55.92% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9076 | 90.76% |
| Skin irritation | - | 0.7594 | 75.94% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6452 | 64.52% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8835 | 88.35% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8761 | 87.61% |
| Acute Oral Toxicity (c) | III | 0.4221 | 42.21% |
| Estrogen receptor binding | + | 0.8138 | 81.38% |
| Androgen receptor binding | + | 0.7416 | 74.16% |
| Thyroid receptor binding | + | 0.5293 | 52.93% |
| Glucocorticoid receptor binding | + | 0.7760 | 77.60% |
| Aromatase binding | + | 0.6286 | 62.86% |
| PPAR gamma | + | 0.8006 | 80.06% |
| Honey bee toxicity | - | 0.6894 | 68.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9255 | 92.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.78% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.50% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.98% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.37% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.02% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.88% | 94.08% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.63% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.53% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.86% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.86% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 92.24% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.02% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.49% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.38% | 89.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.13% | 93.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.12% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.72% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.64% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.58% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.45% | 98.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.39% | 85.30% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.10% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.07% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.26% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.58% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.14% | 94.73% |
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 | 162979761 |
| LOTUS | LTS0173394 |
| wikiData | Q105346423 |