(3Z,3aS,5aS,7R,9aS,9bS)-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
| Internal ID | 3d01a5ce-7f1a-4545-a157-e33dff6e2bfd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3Z,3aS,5aS,7R,9aS,9bS)-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one |
| SMILES (Canonical) | CC(=CC=CC(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C)O)C)C)C)C)C |
| SMILES (Isomeric) | CC(=C/C=C/C(=C/C=C/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C)/C)/C)C |
| InChI | InChI=1S/C30H44O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)27-23(31)19-25-29(7)18-16-26(32)28(5,6)24(29)15-17-30(25,27)8/h9-14,24-26,32H,15-19H2,1-8H3/b12-9+,14-10+,21-13+,27-22+/t24-,25+,26-,29-,30+/m1/s1 |
| InChI Key | ZZQLLCIGGWVNLX-DKODOKDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O2 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3Z,3aS,5aS,7R,9aS,9bS)-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7d5755c0-85f8-11ee-9f51-d7e9bca7a473.jpg "2D Structure of (3Z,3aS,5aS,7R,9aS,9bS)-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5412 | 54.12% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7352 | 73.52% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9943 | 99.43% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | - | 0.8035 | 80.35% |
| CYP3A4 substrate | + | 0.6867 | 68.67% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8588 | 85.88% |
| CYP2C9 inhibition | - | 0.8753 | 87.53% |
| CYP2C19 inhibition | - | 0.7183 | 71.83% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.8842 | 88.42% |
| CYP2C8 inhibition | - | 0.8052 | 80.52% |
| CYP inhibitory promiscuity | - | 0.8305 | 83.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5052 | 50.52% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | + | 0.7054 | 70.54% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | - | 0.7707 | 77.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8926 | 89.26% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | + | 0.5820 | 58.20% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5906 | 59.06% |
| Acute Oral Toxicity (c) | III | 0.7871 | 78.71% |
| Estrogen receptor binding | + | 0.7850 | 78.50% |
| Androgen receptor binding | - | 0.5296 | 52.96% |
| Thyroid receptor binding | + | 0.7322 | 73.22% |
| Glucocorticoid receptor binding | + | 0.6538 | 65.38% |
| Aromatase binding | + | 0.7777 | 77.77% |
| PPAR gamma | + | 0.7844 | 78.44% |
| Honey bee toxicity | - | 0.7476 | 74.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.41% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.78% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.46% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.39% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.08% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.62% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 81.79% | 95.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.62% | 85.11% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.92% | 91.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163046362 |
| LOTUS | LTS0204716 |
| wikiData | Q105386987 |