2-[10,12-Dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]propyl 2-[2-hydroxy-3,5-dimethyl-6-(3-oxopentan-2-yl)oxan-2-yl]propanoate
| Internal ID | dfe46d05-ee65-402c-b6c4-7130717ef8f7 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 2-[10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]propyl 2-[2-hydroxy-3,5-dimethyl-6-(3-oxopentan-2-yl)oxan-2-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H58O8/c1-9-28(37)22(5)31-19(2)14-21(4)35(41,43-31)23(6)32(39)42-18-20(3)25-10-12-33(7)16-26-24(17-36)15-29(38)30(26)34(8,40)13-11-27(25)33/h11,19-26,29-31,36,38,40-41H,9-10,12-18H2,1-8H3 |
| InChI Key | HJMPLLRXUQKGPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H58O8 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[10,12-Dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]propyl 2-[2-hydroxy-3,5-dimethyl-6-(3-oxopentan-2-yl)oxan-2-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9d269040-8635-11ee-b5bc-fd9ec6bd70f4.jpg "2D Structure of 2-[10,12-Dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]propyl 2-[2-hydroxy-3,5-dimethyl-6-(3-oxopentan-2-yl)oxan-2-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9451 | 94.51% |
| Caco-2 | - | 0.8081 | 80.81% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7735 | 77.35% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | + | 0.7713 | 77.13% |
| P-glycoprotein inhibitior | + | 0.7279 | 72.79% |
| P-glycoprotein substrate | + | 0.7356 | 73.56% |
| CYP3A4 substrate | + | 0.7246 | 72.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.5875 | 58.75% |
| CYP2C9 inhibition | - | 0.8523 | 85.23% |
| CYP2C19 inhibition | - | 0.8958 | 89.58% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.8240 | 82.40% |
| CYP2C8 inhibition | + | 0.5943 | 59.43% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6702 | 67.02% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | + | 0.5105 | 51.05% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.5578 | 55.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3758 | 37.58% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6182 | 61.82% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8899 | 88.99% |
| Acute Oral Toxicity (c) | III | 0.4995 | 49.95% |
| Estrogen receptor binding | + | 0.7420 | 74.20% |
| Androgen receptor binding | + | 0.7629 | 76.29% |
| Thyroid receptor binding | - | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | + | 0.7231 | 72.31% |
| Aromatase binding | + | 0.6855 | 68.55% |
| PPAR gamma | + | 0.5658 | 56.58% |
| Honey bee toxicity | - | 0.7025 | 70.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9567 | 95.67% |
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 | 99.61% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.25% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.37% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.35% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.08% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.68% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.61% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.92% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.21% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.88% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.73% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.54% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.81% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.46% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.88% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.88% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.06% | 96.43% |
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 | 162943286 |
| LOTUS | LTS0201620 |
| wikiData | Q104167930 |