[(1R,4R,4aS,5R,6R,8aR)-4-acetyloxy-6-hydroxy-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 5893ae73-b5c9-4e80-a41b-5b9bd7910103 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,4R,4aS,5R,6R,8aR)-4-acetyloxy-6-hydroxy-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O6/c1-7-21(2)8-14-26-30(5,35)19-16-25-29(4,18-17-27(31(25,26)6)37-22(3)32)20-36-28(34)15-11-23-9-12-24(33)13-10-23/h7-13,15,25-27,33,35H,1,14,16-20H2,2-6H3/b15-11+,21-8+/t25-,26+,27-,29+,30-,31+/m1/s1 |
| InChI Key | OZHDEGRCZAFFLC-PUHJZASJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O6 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1R,4R,4aS,5R,6R,8aR)-4-acetyloxy-6-hydroxy-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7d6ded40-81ac-11ee-a6e7-7b72119d3a94.jpg "2D Structure of [(1R,4R,4aS,5R,6R,8aR)-4-acetyloxy-6-hydroxy-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.7527 | 75.27% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8917 | 89.17% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.8704 | 87.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7704 | 77.04% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.8109 | 81.09% |
| P-glycoprotein substrate | - | 0.5549 | 55.49% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | + | 0.5465 | 54.65% |
| CYP2C9 inhibition | - | 0.7957 | 79.57% |
| CYP2C19 inhibition | - | 0.7865 | 78.65% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.6657 | 66.57% |
| CYP2C8 inhibition | + | 0.8382 | 83.82% |
| CYP inhibitory promiscuity | - | 0.8487 | 84.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6820 | 68.20% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | - | 0.6500 | 65.00% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8204 | 82.04% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6674 | 66.74% |
| skin sensitisation | - | 0.7945 | 79.45% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7273 | 72.73% |
| Acute Oral Toxicity (c) | III | 0.6417 | 64.17% |
| Estrogen receptor binding | + | 0.8760 | 87.60% |
| Androgen receptor binding | + | 0.7170 | 71.70% |
| Thyroid receptor binding | + | 0.6615 | 66.15% |
| Glucocorticoid receptor binding | + | 0.8307 | 83.07% |
| Aromatase binding | + | 0.6972 | 69.72% |
| PPAR gamma | + | 0.7590 | 75.90% |
| Honey bee toxicity | - | 0.7860 | 78.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.42% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.08% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.55% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.73% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.36% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.42% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.42% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.65% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.53% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.29% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.12% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.04% | 94.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.64% | 89.67% |
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 | 162864313 |
| LOTUS | LTS0246735 |
| wikiData | Q105203788 |