[3,7-dihydroxy-8-methoxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
| Internal ID | 8f2b1669-cb4d-4700-bbd8-2f6d476a77a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [3,7-dihydroxy-8-methoxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate |
| SMILES (Canonical) | CC1(CC(C2(C(C1(C)C=CC3=CC(=O)OC3)CCC(C2(C)OC)O)C)OC(=O)C4=CC=CC=C4)O |
| SMILES (Isomeric) | CC1(CC(C2(C(C1(C)C=CC3=CC(=O)OC3)CCC(C2(C)OC)O)C)OC(=O)C4=CC=CC=C4)O |
| InChI | InChI=1S/C28H36O7/c1-25(14-13-18-15-23(30)34-17-18)20-11-12-21(29)28(4,33-5)27(20,3)22(16-26(25,2)32)35-24(31)19-9-7-6-8-10-19/h6-10,13-15,20-22,29,32H,11-12,16-17H2,1-5H3 |
| InChI Key | DHQHOSQECUANRT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O7 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3,7-dihydroxy-8-methoxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3a1177c0-8545-11ee-ae31-11a5219c17ed.jpg "2D Structure of [3,7-dihydroxy-8-methoxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.6373 | 63.73% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7557 | 75.57% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6918 | 69.18% |
| BSEP inhibitior | + | 0.9456 | 94.56% |
| P-glycoprotein inhibitior | + | 0.8315 | 83.15% |
| P-glycoprotein substrate | + | 0.5392 | 53.92% |
| CYP3A4 substrate | + | 0.7103 | 71.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8988 | 89.88% |
| CYP3A4 inhibition | - | 0.6213 | 62.13% |
| CYP2C9 inhibition | - | 0.7490 | 74.90% |
| CYP2C19 inhibition | - | 0.8524 | 85.24% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.5645 | 56.45% |
| CYP2C8 inhibition | + | 0.7397 | 73.97% |
| CYP inhibitory promiscuity | - | 0.8809 | 88.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4937 | 49.37% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9275 | 92.75% |
| Skin irritation | - | 0.5763 | 57.63% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6726 | 67.26% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8858 | 88.58% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6998 | 69.98% |
| Acute Oral Toxicity (c) | I | 0.4569 | 45.69% |
| Estrogen receptor binding | + | 0.8629 | 86.29% |
| Androgen receptor binding | + | 0.7067 | 70.67% |
| Thyroid receptor binding | + | 0.6867 | 68.67% |
| Glucocorticoid receptor binding | + | 0.8455 | 84.55% |
| Aromatase binding | + | 0.8069 | 80.69% |
| PPAR gamma | + | 0.6158 | 61.58% |
| Honey bee toxicity | - | 0.8312 | 83.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.30% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.99% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.91% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.36% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.59% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.39% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.87% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.59% | 90.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.31% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.28% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.89% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.64% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.04% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.57% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.56% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.17% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.22% | 97.09% |
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 | 162893650 |
| LOTUS | LTS0249985 |
| wikiData | Q104980751 |