5-(4-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoic acid
| Internal ID | ae4010c8-2291-490e-92a4-868e21b75807 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-(4-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-13-6-5-7-16-19(3,9-8-15(12-21)11-18(23)24)14(2)10-17(22)20(13,16)4/h11,14,16-17,21-22H,1,5-10,12H2,2-4H3,(H,23,24) |
| InChI Key | CYWUNMLLQGEDBG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.6523 | 65.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8041 | 80.41% |
| OATP2B1 inhibitior | - | 0.8668 | 86.68% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.8362 | 83.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5173 | 51.73% |
| BSEP inhibitior | - | 0.5398 | 53.98% |
| P-glycoprotein inhibitior | - | 0.7185 | 71.85% |
| P-glycoprotein substrate | - | 0.6386 | 63.86% |
| CYP3A4 substrate | + | 0.6080 | 60.80% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9065 | 90.65% |
| CYP3A4 inhibition | - | 0.5441 | 54.41% |
| CYP2C9 inhibition | - | 0.9068 | 90.68% |
| CYP2C19 inhibition | - | 0.9300 | 93.00% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8983 | 89.83% |
| CYP2C8 inhibition | - | 0.6568 | 65.68% |
| CYP inhibitory promiscuity | - | 0.9041 | 90.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7184 | 71.84% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.8882 | 88.82% |
| Skin irritation | + | 0.5367 | 53.67% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3970 | 39.70% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5174 | 51.74% |
| skin sensitisation | - | 0.8041 | 80.41% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | III | 0.8120 | 81.20% |
| Estrogen receptor binding | + | 0.8382 | 83.82% |
| Androgen receptor binding | + | 0.5541 | 55.41% |
| Thyroid receptor binding | + | 0.7824 | 78.24% |
| Glucocorticoid receptor binding | + | 0.8303 | 83.03% |
| Aromatase binding | + | 0.8553 | 85.53% |
| PPAR gamma | - | 0.5308 | 53.08% |
| Honey bee toxicity | - | 0.8766 | 87.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 93.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.14% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.89% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.73% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.25% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.82% | 95.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.67% | 98.46% |
| CHEMBL5028 | O14672 | ADAM10 | 81.56% | 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 | 75080294 |
| LOTUS | LTS0258892 |
| wikiData | Q104972591 |