2-(5-formyloxy-3-methylpent-3-enyl)-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
| Internal ID | f5c41f8e-89cc-4170-8154-c65b33df43fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-(5-formyloxy-3-methylpent-3-enyl)-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid |
| SMILES (Canonical) | CC(=CCOC=O)CCC1C(=C)CCC(C1(C)C(=O)O)CC2C(=C)CCC3C2(CCC(C3(C)C)O)C |
| SMILES (Isomeric) | CC(=CCOC=O)CCC1C(=C)CCC(C1(C)C(=O)O)CC2C(=C)CCC3C2(CCC(C3(C)C)O)C |
| InChI | InChI=1S/C31H48O5/c1-20(15-17-36-19-32)8-12-24-21(2)9-11-23(31(24,7)28(34)35)18-25-22(3)10-13-26-29(4,5)27(33)14-16-30(25,26)6/h15,19,23-27,33H,2-3,8-14,16-18H2,1,4-7H3,(H,34,35) |
| InChI Key | XEUKKEGFRHPDSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-(5-formyloxy-3-methylpent-3-enyl)-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b6df86a0-8411-11ee-be8b-23f6358f96ea.jpg "2D Structure of 2-(5-formyloxy-3-methylpent-3-enyl)-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.7077 | 70.77% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9071 | 90.71% |
| OATP2B1 inhibitior | - | 0.5644 | 56.44% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.8015 | 80.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6275 | 62.75% |
| BSEP inhibitior | + | 0.9801 | 98.01% |
| P-glycoprotein inhibitior | + | 0.6024 | 60.24% |
| P-glycoprotein substrate | - | 0.6274 | 62.74% |
| CYP3A4 substrate | + | 0.6974 | 69.74% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | - | 0.6399 | 63.99% |
| CYP2C9 inhibition | - | 0.8115 | 81.15% |
| CYP2C19 inhibition | - | 0.8975 | 89.75% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.8783 | 87.83% |
| CYP2C8 inhibition | + | 0.5940 | 59.40% |
| CYP inhibitory promiscuity | - | 0.8694 | 86.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | - | 0.5162 | 51.62% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3920 | 39.20% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7194 | 71.94% |
| skin sensitisation | - | 0.7253 | 72.53% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6204 | 62.04% |
| Acute Oral Toxicity (c) | III | 0.7812 | 78.12% |
| Estrogen receptor binding | + | 0.6441 | 64.41% |
| Androgen receptor binding | + | 0.6580 | 65.80% |
| Thyroid receptor binding | + | 0.5967 | 59.67% |
| Glucocorticoid receptor binding | + | 0.7717 | 77.17% |
| Aromatase binding | + | 0.7272 | 72.72% |
| PPAR gamma | + | 0.5293 | 52.93% |
| Honey bee toxicity | - | 0.7541 | 75.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| 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 | 96.89% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.94% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.93% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.01% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.69% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.17% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.79% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72817771 |
| LOTUS | LTS0241019 |
| wikiData | Q104200907 |