(4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
| Internal ID | cab68c4e-a53f-4d49-9546-ba1a5d35795a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-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(=C)CCC4C3(CCC(C4(C)C)O)C)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(CCC(=O)C2(C)C)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/h10,21-25,31H,1,9,11-18H2,2-8H3/t21-,22-,23-,24-,25-,29+,30+/m0/s1 |
| InChI Key | QYGJEFVSVXOTCM-ACRZBXQWSA-N |
| Popularity | 1 reference 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-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-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/2023/11/5e6a3710-87b1-11ee-8ca6-2de1dfd43b8f.jpg "2D Structure of (4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-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 | + | 0.5199 | 51.99% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7165 | 71.65% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8950 | 89.50% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8045 | 80.45% |
| CYP3A4 substrate | + | 0.6569 | 65.69% |
| 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 | - | 0.6977 | 69.77% |
| 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 | - | 0.9245 | 92.45% |
| 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 | + | 0.6850 | 68.50% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| 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 | - | 0.7620 | 76.20% |
| Acute Oral Toxicity (c) | III | 0.8876 | 88.76% |
| Estrogen receptor binding | + | 0.6347 | 63.47% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.6995 | 69.95% |
| Glucocorticoid receptor binding | + | 0.7616 | 76.16% |
| Aromatase binding | + | 0.5853 | 58.53% |
| PPAR gamma | + | 0.5811 | 58.11% |
| Honey bee toxicity | - | 0.8344 | 83.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.72% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.72% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.21% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.90% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.15% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.06% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.76% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.77% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12041400 |
| LOTUS | LTS0145602 |
| wikiData | Q105230101 |