(10Z)-12-butan-2-yl-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one
| Internal ID | 3adaae24-0445-4a00-83e3-af9015274e06 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (10Z)-12-butan-2-yl-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one |
| SMILES (Canonical) | CCC(C)C1C2(C3C(CC(CC3C(C1(C)O)(C(=CO)C2=O)O)(C)O)C)C |
| SMILES (Isomeric) | CCC(C)C1C2(C3C(CC(CC3C(C1(C)O)(/C(=C/O)/C2=O)O)(C)O)C)C |
| InChI | InChI=1S/C21H34O5/c1-7-11(2)16-19(5)15-12(3)8-18(4,24)9-13(15)21(26,20(16,6)25)14(10-22)17(19)23/h10-13,15-16,22,24-26H,7-9H2,1-6H3/b14-10+ |
| InChI Key | FHJXKTOXQHRDTL-GXDHUFHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O5 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| NSC376690 |
| Q4897323 |
![2D Structure of (10Z)-12-butan-2-yl-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/9f424ea0-8422-11ee-b610-b1a63145df06.jpg "2D Structure of (10Z)-12-butan-2-yl-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.6856 | 68.56% |
| Blood Brain Barrier | + | 0.6649 | 66.49% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5512 | 55.12% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6502 | 65.02% |
| P-glycoprotein inhibitior | - | 0.8428 | 84.28% |
| P-glycoprotein substrate | - | 0.6415 | 64.15% |
| CYP3A4 substrate | + | 0.6107 | 61.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.6798 | 67.98% |
| CYP2C9 inhibition | - | 0.8839 | 88.39% |
| CYP2C19 inhibition | - | 0.7938 | 79.38% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.8964 | 89.64% |
| CYP2C8 inhibition | - | 0.8296 | 82.96% |
| CYP inhibitory promiscuity | - | 0.8228 | 82.28% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | - | 0.5638 | 56.38% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6303 | 63.03% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.6625 | 66.25% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.4876 | 48.76% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | + | 0.7324 | 73.24% |
| Glucocorticoid receptor binding | + | 0.6314 | 63.14% |
| Aromatase binding | + | 0.6909 | 69.09% |
| PPAR gamma | - | 0.6345 | 63.45% |
| Honey bee toxicity | - | 0.8143 | 81.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.90% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.14% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.77% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.76% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.57% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.96% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.71% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.42% | 93.56% |
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 | 5478031 |
| LOTUS | LTS0097334 |
| wikiData | Q4897323 |