3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxolan-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 | d9499418-0c0b-426d-a030-e0573312380d |
| 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-trihydroxyoxolan-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/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(36)37)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)41-19-26-30(38)31(39)32(40)42-26/h9,23-28,30-32,38-40H,1,4,10-19H2,2-3,5-8H3,(H,36,37) |
| InChI Key | RZTSHMQCYJOXGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O7 |
| Molecular Weight | 588.80 g/mol |
| Exact Mass | 588.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxolan-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/2023/11/3ed01c20-8584-11ee-95c1-638c9e4e9eae.jpg "2D Structure of 3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxolan-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 | + | 0.9489 | 94.89% |
| Caco-2 | - | 0.8182 | 81.82% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7925 | 79.25% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8126 | 81.26% |
| OATP1B3 inhibitior | + | 0.8869 | 88.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | + | 0.8226 | 82.26% |
| P-glycoprotein inhibitior | + | 0.6899 | 68.99% |
| P-glycoprotein substrate | - | 0.5491 | 54.91% |
| CYP3A4 substrate | + | 0.7217 | 72.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.7454 | 74.54% |
| CYP2C9 inhibition | - | 0.6471 | 64.71% |
| CYP2C19 inhibition | - | 0.7783 | 77.83% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.7952 | 79.52% |
| CYP2C8 inhibition | + | 0.6742 | 67.42% |
| CYP inhibitory promiscuity | - | 0.8529 | 85.29% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | + | 0.5628 | 56.28% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7461 | 74.61% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5799 | 57.99% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6819 | 68.19% |
| Acute Oral Toxicity (c) | III | 0.4097 | 40.97% |
| Estrogen receptor binding | + | 0.6688 | 66.88% |
| Androgen receptor binding | + | 0.6525 | 65.25% |
| Thyroid receptor binding | - | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | + | 0.6724 | 67.24% |
| PPAR gamma | + | 0.6160 | 61.60% |
| Honey bee toxicity | - | 0.7201 | 72.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| 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% |
| CHEMBL5028 | O14672 | ADAM10 | 82.53% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.09% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162978538 |
| LOTUS | LTS0243731 |
| wikiData | Q105248587 |