(3S,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxypentanoic acid
| Internal ID | 5a3e2315-768d-4804-972a-fb7916e0269b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | (3S,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxypentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H58O11/c1-18-13-20(3)34(39,17-35)44-28(18)25-14-19(2)30(41-25)32(7)10-9-26(42-32)31(6)11-12-33(45-31)16-23(36)21(4)29(43-33)22(5)24(40-8)15-27(37)38/h18-26,28-30,35-36,39H,9-17H2,1-8H3,(H,37,38)/t18-,19-,20+,21+,22-,23-,24-,25+,26+,28-,29-,30+,31-,32-,33+,34-/m0/s1 |
| InChI Key | PTNKQCLZZIRAHK-RYGFQCTDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H58O11 |
| Molecular Weight | 642.80 g/mol |
| Exact Mass | 642.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3S,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/11c43700-8758-11ee-a15c-0fceb8e452ff.jpg "2D Structure of (3S,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxypentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7526 | 75.26% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8112 | 81.12% |
| OATP2B1 inhibitior | - | 0.5855 | 58.55% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6009 | 60.09% |
| P-glycoprotein inhibitior | + | 0.8915 | 89.15% |
| P-glycoprotein substrate | + | 0.7234 | 72.34% |
| CYP3A4 substrate | + | 0.7118 | 71.18% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.8685 | 86.85% |
| CYP2C9 inhibition | - | 0.8840 | 88.40% |
| CYP2C19 inhibition | - | 0.9262 | 92.62% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.9178 | 91.78% |
| CYP2C8 inhibition | + | 0.5142 | 51.42% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.6548 | 65.48% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4258 | 42.58% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.9323 | 93.23% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6818 | 68.18% |
| Acute Oral Toxicity (c) | II | 0.5606 | 56.06% |
| Estrogen receptor binding | + | 0.5779 | 57.79% |
| Androgen receptor binding | + | 0.6967 | 69.67% |
| Thyroid receptor binding | - | 0.6241 | 62.41% |
| Glucocorticoid receptor binding | + | 0.6671 | 66.71% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | + | 0.6538 | 65.38% |
| Honey bee toxicity | - | 0.7821 | 78.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8013 | 80.13% |
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 | 99.35% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.40% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.63% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.37% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.34% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.24% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.54% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.04% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.05% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.82% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.72% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.40% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.39% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.28% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.08% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.12% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.09% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.92% | 92.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.33% | 97.06% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.26% | 93.04% |
| CHEMBL204 | P00734 | Thrombin | 80.85% | 96.01% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.73% | 92.32% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.24% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102001791 |
| LOTUS | LTS0225686 |
| wikiData | Q105214777 |