(4aR,5R,8aR)-5-[2-[(1S,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
| Internal ID | 3ca9a386-f9a0-48b1-bf8f-98f7a977c65b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,5R,8aR)-5-[2-[(1S,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one |
| SMILES (Canonical) | CC1=CCC2C(C(=O)CCC2(C1CCC3C(=CCC4C3(CCC(=O)C4(C)C)C)C)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@@H]1CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)(CCC(=O)C2(C)C)C |
| InChI | InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h9-10,21-24H,11-18H2,1-8H3/t21-,22+,23-,24-,29+,30+/m0/s1 |
| InChI Key | XTJWBCKPPUGGCV-WWSBVACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 7.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4aR,5R,8aR)-5-[2-[(1S,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0a539f60-882f-11ee-9946-2f2c6ae0df4a.jpg "2D Structure of (4aR,5R,8aR)-5-[2-[(1S,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.4943 | 49.43% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7270 | 72.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9074 | 90.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | + | 0.6980 | 69.80% |
| P-glycoprotein substrate | - | 0.9245 | 92.45% |
| CYP3A4 substrate | + | 0.5269 | 52.69% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.7988 | 79.88% |
| CYP2C9 inhibition | - | 0.8409 | 84.09% |
| CYP2C19 inhibition | - | 0.6178 | 61.78% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.8751 | 87.51% |
| CYP2C8 inhibition | - | 0.8770 | 87.70% |
| CYP inhibitory promiscuity | - | 0.6935 | 69.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8926 | 89.26% |
| Skin irritation | - | 0.5176 | 51.76% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7224 | 72.24% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.8000 | 80.00% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | III | 0.7903 | 79.03% |
| Estrogen receptor binding | + | 0.7097 | 70.97% |
| Androgen receptor binding | + | 0.5622 | 56.22% |
| Thyroid receptor binding | + | 0.6831 | 68.31% |
| Glucocorticoid receptor binding | + | 0.7458 | 74.58% |
| Aromatase binding | + | 0.6300 | 63.00% |
| PPAR gamma | + | 0.7004 | 70.04% |
| Honey bee toxicity | - | 0.9089 | 90.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.93% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.76% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.70% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.91% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.06% | 85.30% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.13% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.06% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162869368 |
| LOTUS | LTS0197440 |
| wikiData | Q105341612 |