5-[5-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | 604ee2f0-a99e-40fd-b064-fd77b4bebf7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-[5-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CCCC2(CO)O)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CCCC2(CO)O)C |
| InChI | InChI=1S/C20H36O4/c1-14(12-17(22)23)7-10-18(3)15(2)8-11-19(4)16(18)6-5-9-20(19,24)13-21/h14-16,21,24H,5-13H2,1-4H3,(H,22,23) |
| InChI Key | LVKUKTFPMNKMIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O4 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-[5-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e580ed70-8658-11ee-9665-e7f2e70d3846.jpg "2D Structure of 5-[5-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9587 | 95.87% |
| Caco-2 | + | 0.5306 | 53.06% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8513 | 85.13% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.8788 | 87.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7606 | 76.06% |
| BSEP inhibitior | + | 0.5682 | 56.82% |
| P-glycoprotein inhibitior | - | 0.8895 | 88.95% |
| P-glycoprotein substrate | - | 0.7624 | 76.24% |
| CYP3A4 substrate | + | 0.6101 | 61.01% |
| CYP2C9 substrate | + | 0.5617 | 56.17% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.7284 | 72.84% |
| CYP2C9 inhibition | - | 0.9049 | 90.49% |
| CYP2C19 inhibition | - | 0.9389 | 93.89% |
| CYP2D6 inhibition | - | 0.9696 | 96.96% |
| CYP1A2 inhibition | - | 0.7890 | 78.90% |
| CYP2C8 inhibition | - | 0.8634 | 86.34% |
| CYP inhibitory promiscuity | - | 0.9797 | 97.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7718 | 77.18% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.7536 | 75.36% |
| Skin irritation | - | 0.5393 | 53.93% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | - | 0.8070 | 80.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5943 | 59.43% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5817 | 58.17% |
| skin sensitisation | - | 0.8844 | 88.44% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6421 | 64.21% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | + | 0.8071 | 80.71% |
| Androgen receptor binding | + | 0.5645 | 56.45% |
| Thyroid receptor binding | + | 0.7065 | 70.65% |
| Glucocorticoid receptor binding | + | 0.6635 | 66.35% |
| Aromatase binding | + | 0.8429 | 84.29% |
| PPAR gamma | - | 0.5811 | 58.11% |
| Honey bee toxicity | - | 0.8942 | 89.42% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9557 | 95.57% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.10% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.69% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.28% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.16% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.52% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.00% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.53% | 93.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.52% | 97.64% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.62% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.58% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163034411 |
| LOTUS | LTS0172905 |
| wikiData | Q105157894 |