3-(5,6-Dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
| Internal ID | cb98de79-45c0-4992-ac57-b360bced5f7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2(C(C4C3(CCC(C4=C)O)C)C=O)O)C |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2(C(C4C3(CCC(C4=C)O)C)C=O)O)C |
| InChI | InChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)21-10-11-24-27(21,6)15-13-25-28(7)14-12-23(31)20(5)26(28)22(16-30)29(24,25)32/h16-19,21-26,31-32H,5,8-15H2,1-4,6-7H3 |
| InChI Key | AYOKVOHXEHGCDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-(5,6-Dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/55149040-85c3-11ee-9b3f-a9f65223e537.jpg "2D Structure of 3-(5,6-Dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | - | 0.6290 | 62.90% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6902 | 69.02% |
| OATP2B1 inhibitior | - | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.8333 | 83.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6648 | 66.48% |
| P-glycoprotein inhibitior | - | 0.6337 | 63.37% |
| P-glycoprotein substrate | - | 0.6400 | 64.00% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | - | 0.7999 | 79.99% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.8076 | 80.76% |
| CYP2D6 inhibition | - | 0.9623 | 96.23% |
| CYP1A2 inhibition | - | 0.9177 | 91.77% |
| CYP2C8 inhibition | - | 0.8061 | 80.61% |
| CYP inhibitory promiscuity | - | 0.7608 | 76.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5667 | 56.67% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | + | 0.6106 | 61.06% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4935 | 49.35% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5599 | 55.99% |
| skin sensitisation | - | 0.5963 | 59.63% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8454 | 84.54% |
| Acute Oral Toxicity (c) | I | 0.8002 | 80.02% |
| Estrogen receptor binding | + | 0.7423 | 74.23% |
| Androgen receptor binding | + | 0.6677 | 66.77% |
| Thyroid receptor binding | + | 0.5812 | 58.12% |
| Glucocorticoid receptor binding | + | 0.7389 | 73.89% |
| Aromatase binding | - | 0.4897 | 48.97% |
| PPAR gamma | + | 0.5203 | 52.03% |
| Honey bee toxicity | - | 0.8352 | 83.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 96.01% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.79% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.94% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.30% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.04% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.09% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.02% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.18% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.42% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.30% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.23% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.65% | 92.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.02% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.70% | 93.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.46% | 97.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.31% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.75% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.23% | 89.00% |
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 | 162885820 |
| LOTUS | LTS0134059 |
| wikiData | Q104921292 |