(1S,4R,6R,7S,10R)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one
| Internal ID | 8360fcc9-088d-4d10-bd67-f1e002c35832 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,4R,6R,7S,10R)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3/t10-,11-,12+,13-,14-,15+,16-,17+,20+,21+/m1/s1 |
| InChI Key | ZJKAPNQKNPVKFU-XMLVFKAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O9 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,4R,6R,7S,10R)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one](https://plantaedb.com/storage/docs/compounds/2023/07/05920370-25ca-11ee-8b2b-31dd6f93a38b.jpg "2D Structure of (1S,4R,6R,7S,10R)-10-hydroxy-7-methyl-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7228 | 72.28% |
| Caco-2 | - | 0.7685 | 76.85% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7431 | 74.31% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4713 | 47.13% |
| P-glycoprotein inhibitior | - | 0.7599 | 75.99% |
| P-glycoprotein substrate | - | 0.8299 | 82.99% |
| CYP3A4 substrate | + | 0.6782 | 67.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.8830 | 88.30% |
| CYP2C9 inhibition | - | 0.8240 | 82.40% |
| CYP2C19 inhibition | - | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.8992 | 89.92% |
| CYP2C8 inhibition | - | 0.5903 | 59.03% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6688 | 66.88% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.6297 | 62.97% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6129 | 61.29% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6071 | 60.71% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6073 | 60.73% |
| Acute Oral Toxicity (c) | I | 0.5301 | 53.01% |
| Estrogen receptor binding | - | 0.5073 | 50.73% |
| Androgen receptor binding | + | 0.6403 | 64.03% |
| Thyroid receptor binding | + | 0.6372 | 63.72% |
| Glucocorticoid receptor binding | + | 0.5386 | 53.86% |
| Aromatase binding | + | 0.6896 | 68.96% |
| PPAR gamma | + | 0.5512 | 55.12% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8997 | 89.97% |
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 | 98.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.86% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.73% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.48% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.20% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.86% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.48% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.04% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.03% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.95% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.89% | 92.50% |
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compound!
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