5-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid
| Internal ID | f477b48f-6dcb-4d64-be72-368bb8e3f10b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h12-13,15,17H,1,5-11H2,2-4H3,(H,22,23) |
| InChI Key | MJYWITJYGIRBDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.6433 | 64.33% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5975 | 59.75% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.7938 | 79.38% |
| OATP1B3 inhibitior | - | 0.2366 | 23.66% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6869 | 68.69% |
| P-glycoprotein inhibitior | - | 0.6457 | 64.57% |
| P-glycoprotein substrate | - | 0.8384 | 83.84% |
| CYP3A4 substrate | + | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.9118 | 91.18% |
| CYP3A4 inhibition | - | 0.7206 | 72.06% |
| CYP2C9 inhibition | - | 0.7463 | 74.63% |
| CYP2C19 inhibition | - | 0.7871 | 78.71% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.7980 | 79.80% |
| CYP2C8 inhibition | - | 0.5628 | 56.28% |
| CYP inhibitory promiscuity | - | 0.8096 | 80.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6550 | 65.50% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8768 | 87.68% |
| Skin irritation | - | 0.5138 | 51.38% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6801 | 68.01% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5673 | 56.73% |
| skin sensitisation | + | 0.6971 | 69.71% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7691 | 76.91% |
| Acute Oral Toxicity (c) | III | 0.8007 | 80.07% |
| Estrogen receptor binding | + | 0.7932 | 79.32% |
| Androgen receptor binding | + | 0.5528 | 55.28% |
| Thyroid receptor binding | + | 0.7312 | 73.12% |
| Glucocorticoid receptor binding | + | 0.8119 | 81.19% |
| Aromatase binding | + | 0.7886 | 78.86% |
| PPAR gamma | + | 0.6206 | 62.06% |
| Honey bee toxicity | - | 0.9140 | 91.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| 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 | 91.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.85% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.54% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.40% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.82% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.63% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.78% | 98.46% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.39% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.43% | 91.19% |
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 | 163081049 |
| LOTUS | LTS0073788 |
| wikiData | Q105165767 |