5-[5-(Acetyloxymethyl)-6,7-dihydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | e2c8f3b4-ef86-4edf-8395-5e1028fd13a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-[5-(acetyloxymethyl)-6,7-dihydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC1=CCC2C(C1CCC(C)CC(=O)O)(CC(C(C2(C)COC(=O)C)O)O)C |
| SMILES (Isomeric) | CC1=CCC2C(C1CCC(C)CC(=O)O)(CC(C(C2(C)COC(=O)C)O)O)C |
| InChI | InChI=1S/C22H36O6/c1-13(10-19(25)26)6-8-16-14(2)7-9-18-21(16,4)11-17(24)20(27)22(18,5)12-28-15(3)23/h7,13,16-18,20,24,27H,6,8-12H2,1-5H3,(H,25,26) |
| InChI Key | YNJSZOPMVFGVDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O6 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-[5-(Acetyloxymethyl)-6,7-dihydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/69758a30-809d-11ee-9987-03acb4b80820.jpg "2D Structure of 5-[5-(Acetyloxymethyl)-6,7-dihydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | - | 0.5296 | 52.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8937 | 89.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.8842 | 88.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7090 | 70.90% |
| BSEP inhibitior | + | 0.8817 | 88.17% |
| P-glycoprotein inhibitior | - | 0.6717 | 67.17% |
| P-glycoprotein substrate | - | 0.6046 | 60.46% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.7752 | 77.52% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.8915 | 89.15% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.8202 | 82.02% |
| CYP2C8 inhibition | - | 0.7788 | 77.88% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6800 | 68.00% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | + | 0.5764 | 57.64% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7578 | 75.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5516 | 55.16% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5745 | 57.45% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5776 | 57.76% |
| Acute Oral Toxicity (c) | III | 0.4582 | 45.82% |
| Estrogen receptor binding | + | 0.7011 | 70.11% |
| Androgen receptor binding | + | 0.5338 | 53.38% |
| Thyroid receptor binding | - | 0.5056 | 50.56% |
| Glucocorticoid receptor binding | + | 0.8352 | 83.52% |
| Aromatase binding | + | 0.5884 | 58.84% |
| PPAR gamma | - | 0.5580 | 55.80% |
| Honey bee toxicity | - | 0.8303 | 83.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.74% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.02% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 90.20% | 91.65% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.70% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.54% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.39% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.39% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.01% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.32% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.00% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.84% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.49% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162897266 |
| LOTUS | LTS0039014 |
| wikiData | Q105350976 |