3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
| Internal ID | 8dc2bbd4-1162-4ac8-9a70-890a8f697f79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)43-19-26-30(39)31(40)32(41)33(42)44-26/h9,23-28,30-33,39-42H,1,4,10-19H2,2-3,5-8H3,(H,37,38) |
| InChI Key | VTWINLUFYLXPHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O8 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/26709650-858e-11ee-adec-f95b459d84a1.jpg "2D Structure of 3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8573 | 85.73% |
| Caco-2 | - | 0.8397 | 83.97% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8206 | 82.06% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8123 | 81.23% |
| OATP1B3 inhibitior | + | 0.8004 | 80.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7318 | 73.18% |
| BSEP inhibitior | + | 0.7821 | 78.21% |
| P-glycoprotein inhibitior | + | 0.7005 | 70.05% |
| P-glycoprotein substrate | - | 0.5421 | 54.21% |
| CYP3A4 substrate | + | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.7923 | 79.23% |
| CYP2C9 inhibition | - | 0.7260 | 72.60% |
| CYP2C19 inhibition | - | 0.7296 | 72.96% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.7117 | 71.17% |
| CYP2C8 inhibition | + | 0.6873 | 68.73% |
| CYP inhibitory promiscuity | - | 0.9343 | 93.43% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7330 | 73.30% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | - | 0.5254 | 52.54% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7245 | 72.45% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6674 | 66.74% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6976 | 69.76% |
| Acute Oral Toxicity (c) | III | 0.6800 | 68.00% |
| Estrogen receptor binding | + | 0.6888 | 68.88% |
| Androgen receptor binding | + | 0.6598 | 65.98% |
| Thyroid receptor binding | - | 0.5725 | 57.25% |
| Glucocorticoid receptor binding | + | 0.6377 | 63.77% |
| Aromatase binding | + | 0.6658 | 66.58% |
| PPAR gamma | + | 0.6361 | 63.61% |
| Honey bee toxicity | - | 0.7120 | 71.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.79% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.45% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.61% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.46% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.30% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.04% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.91% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.92% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.53% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 95.89% |
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 | 163050639 |
| LOTUS | LTS0199620 |
| wikiData | Q105293052 |