(4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
| Internal ID | 250fc718-7476-43e7-8baf-b869ed7d7a7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one |
| SMILES (Canonical) | CC1=CCC2C(C(CCC2(C1CCC3C(=C)CCC4C3(CCC(=O)C4(C)C)C)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)(CC[C@@H](C2(C)C)O)C |
| InChI | InChI=1S/C30H48O2/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/h10,21-24,26,32H,1,9,11-18H2,2-8H3/t21-,22-,23-,24-,26-,29+,30+/m0/s1 |
| InChI Key | IEILUDDPLCUZRF-ULJGRHOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0c038df0-85fb-11ee-a88e-65b0f2b34ecb.jpg "2D Structure of (4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7165 | 71.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8974 | 89.74% |
| P-glycoprotein inhibitior | - | 0.5064 | 50.64% |
| P-glycoprotein substrate | - | 0.7979 | 79.79% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.6874 | 68.74% |
| CYP2C9 inhibition | - | 0.8393 | 83.93% |
| CYP2C19 inhibition | - | 0.6463 | 64.63% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.8966 | 89.66% |
| CYP2C8 inhibition | - | 0.6967 | 69.67% |
| CYP inhibitory promiscuity | - | 0.7976 | 79.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | + | 0.5598 | 55.98% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6881 | 68.81% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | + | 0.6246 | 62.46% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7298 | 72.98% |
| Acute Oral Toxicity (c) | III | 0.8876 | 88.76% |
| Estrogen receptor binding | + | 0.6900 | 69.00% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.7248 | 72.48% |
| Glucocorticoid receptor binding | + | 0.8030 | 80.30% |
| Aromatase binding | + | 0.5891 | 58.91% |
| PPAR gamma | + | 0.6552 | 65.52% |
| Honey bee toxicity | - | 0.8333 | 83.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 89.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.93% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.49% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.28% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.08% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.54% | 83.82% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.13% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.10% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.52% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.14% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.08% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21602078 |
| LOTUS | LTS0092872 |
| wikiData | Q105111789 |