(3S)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | 3edb59b7-ba7c-438b-a22b-0c286fe6ea5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC1=CC(=O)C2C(CCCC2(C1CCC(C)CC(=O)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18-,20+/m0/s1 |
| InChI Key | JJGYRVZPUJUFTR-SECMTKEISA-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) | 54.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/a8bd21c0-257e-11ee-ad25-2916bdaaf894.jpg "2D Structure of (3S)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.5850 | 58.50% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8423 | 84.23% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8225 | 82.25% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5284 | 52.84% |
| P-glycoprotein inhibitior | - | 0.6714 | 67.14% |
| P-glycoprotein substrate | - | 0.7540 | 75.40% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.7069 | 70.69% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.8970 | 89.70% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.9483 | 94.83% |
| CYP2C8 inhibition | - | 0.8681 | 86.81% |
| CYP inhibitory promiscuity | - | 0.8941 | 89.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6735 | 67.35% |
| Eye corrosion | - | 0.9954 | 99.54% |
| Eye irritation | - | 0.8635 | 86.35% |
| Skin irritation | + | 0.6709 | 67.09% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4892 | 48.92% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5702 | 57.02% |
| skin sensitisation | + | 0.5590 | 55.90% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7211 | 72.11% |
| Acute Oral Toxicity (c) | III | 0.8727 | 87.27% |
| Estrogen receptor binding | + | 0.6942 | 69.42% |
| Androgen receptor binding | - | 0.5444 | 54.44% |
| Thyroid receptor binding | + | 0.6345 | 63.45% |
| Glucocorticoid receptor binding | + | 0.6471 | 64.71% |
| Aromatase binding | - | 0.6288 | 62.88% |
| PPAR gamma | + | 0.5499 | 54.99% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.93% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.25% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.79% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.76% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.82% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.06% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.45% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.96% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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