2-[7-Ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
| Internal ID | 2c17b897-a927-44c3-9763-bafcde36b7a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O6/c1-9-20-11-13-23-22(29(20,5)16-15-25(33)37-8)14-17-30(6)26(24(32)18-31(23,30)7)21(27(34)35)12-10-19(2)28(3,4)36/h9,13-14,20-21,24,26,32,36H,1-2,10-12,15-18H2,3-8H3,(H,34,35) |
| InChI Key | GZNWLDZEPYXMIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O6 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[7-Ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6afd9e50-7ffb-11ee-89b0-3546f9f41f34.jpg "2D Structure of 2-[7-Ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.5867 | 58.67% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8625 | 86.25% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | - | 0.6275 | 62.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7282 | 72.82% |
| BSEP inhibitior | + | 0.9076 | 90.76% |
| P-glycoprotein inhibitior | + | 0.5816 | 58.16% |
| P-glycoprotein substrate | + | 0.6157 | 61.57% |
| CYP3A4 substrate | + | 0.6965 | 69.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.7248 | 72.48% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.8928 | 89.28% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.8736 | 87.36% |
| CYP2C8 inhibition | + | 0.6000 | 60.00% |
| CYP inhibitory promiscuity | - | 0.8554 | 85.54% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7243 | 72.43% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9351 | 93.51% |
| Skin irritation | + | 0.5685 | 56.85% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.6378 | 63.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6123 | 61.23% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5958 | 59.58% |
| skin sensitisation | - | 0.7606 | 76.06% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6856 | 68.56% |
| Acute Oral Toxicity (c) | III | 0.5271 | 52.71% |
| Estrogen receptor binding | + | 0.6505 | 65.05% |
| Androgen receptor binding | + | 0.7209 | 72.09% |
| Thyroid receptor binding | + | 0.6809 | 68.09% |
| Glucocorticoid receptor binding | + | 0.7583 | 75.83% |
| Aromatase binding | + | 0.7152 | 71.52% |
| PPAR gamma | + | 0.5908 | 59.08% |
| Honey bee toxicity | - | 0.6836 | 68.36% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5752 | 57.52% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.28% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.04% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.53% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.07% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.47% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.20% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.83% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.79% | 96.90% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.13% | 94.97% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.86% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.40% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.36% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.25% | 97.50% |
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 | 163050868 |
| LOTUS | LTS0237425 |
| wikiData | Q105024475 |