(1R,4aS,5S,6S,8aS)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 8a19fa44-5734-4cc2-aac4-6334422eb383 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,4aS,5S,6S,8aS)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC(C2CCC(=C)C=C)(C)O)(C)C(=O)O |
| SMILES (Isomeric) | C[C@]12CCC[C@@]([C@H]1CC[C@]([C@H]2CCC(=C)C=C)(C)O)(C)C(=O)O |
| InChI | InChI=1S/C20H32O3/c1-6-14(2)8-9-16-18(3)11-7-12-19(4,17(21)22)15(18)10-13-20(16,5)23/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16-,18-,19+,20-/m0/s1 |
| InChI Key | TULQSOIJEHVLNT-HNULKUCHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8097 | 80.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7637 | 76.37% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8088 | 80.88% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4613 | 46.13% |
| P-glycoprotein inhibitior | - | 0.8500 | 85.00% |
| P-glycoprotein substrate | - | 0.8367 | 83.67% |
| CYP3A4 substrate | + | 0.5946 | 59.46% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8965 | 89.65% |
| CYP3A4 inhibition | - | 0.6204 | 62.04% |
| CYP2C9 inhibition | - | 0.9145 | 91.45% |
| CYP2C19 inhibition | - | 0.8750 | 87.50% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.9325 | 93.25% |
| CYP2C8 inhibition | - | 0.7062 | 70.62% |
| CYP inhibitory promiscuity | - | 0.8842 | 88.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | + | 0.6340 | 63.40% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5351 | 53.51% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6249 | 62.49% |
| skin sensitisation | - | 0.5282 | 52.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5815 | 58.15% |
| Acute Oral Toxicity (c) | III | 0.7422 | 74.22% |
| Estrogen receptor binding | + | 0.7519 | 75.19% |
| Androgen receptor binding | - | 0.5752 | 57.52% |
| Thyroid receptor binding | + | 0.6291 | 62.91% |
| Glucocorticoid receptor binding | + | 0.8179 | 81.79% |
| Aromatase binding | + | 0.7342 | 73.42% |
| PPAR gamma | + | 0.5951 | 59.51% |
| Honey bee toxicity | - | 0.8765 | 87.65% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.22% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.93% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.24% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.20% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.28% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.03% | 95.50% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 84.15% | 82.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.63% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.28% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.16% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.12% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.14% | 93.00% |
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 | 162904393 |
| LOTUS | LTS0110396 |
| wikiData | Q105264841 |