[2-(10-Hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl)-6-methylhept-5-enyl] acetate
| Internal ID | cf1d9f0a-9972-4a27-b499-cf681efaaf40 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [2-(10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl)-6-methylhept-5-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O4/c1-20(2)10-9-11-22(19-36-21(3)33)23-14-16-30(6)24-12-13-26-29(4,5)28(34)15-17-31(26,7)25(24)18-27(30)32(23,8)35/h10,22-23,26-27,35H,9,11-19H2,1-8H3 |
| InChI Key | PWBYQWYDNQYBHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2-(10-Hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl)-6-methylhept-5-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/24547340-873c-11ee-9782-dde694929900.jpg "2D Structure of [2-(10-Hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl)-6-methylhept-5-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.5663 | 56.63% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9322 | 93.22% |
| OATP2B1 inhibitior | - | 0.7223 | 72.23% |
| OATP1B1 inhibitior | + | 0.8038 | 80.38% |
| OATP1B3 inhibitior | - | 0.2847 | 28.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5827 | 58.27% |
| BSEP inhibitior | + | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | + | 0.7186 | 71.86% |
| P-glycoprotein substrate | - | 0.6223 | 62.23% |
| CYP3A4 substrate | + | 0.6809 | 68.09% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.8717 | 87.17% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.9255 | 92.55% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.8509 | 85.09% |
| CYP2C8 inhibition | - | 0.6523 | 65.23% |
| CYP inhibitory promiscuity | - | 0.7949 | 79.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6548 | 65.48% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9330 | 93.30% |
| Skin irritation | + | 0.5652 | 56.52% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3612 | 36.12% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6739 | 67.39% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7461 | 74.61% |
| Acute Oral Toxicity (c) | III | 0.7641 | 76.41% |
| Estrogen receptor binding | + | 0.7669 | 76.69% |
| Androgen receptor binding | + | 0.6918 | 69.18% |
| Thyroid receptor binding | + | 0.5966 | 59.66% |
| Glucocorticoid receptor binding | + | 0.8136 | 81.36% |
| Aromatase binding | + | 0.7253 | 72.53% |
| PPAR gamma | + | 0.5654 | 56.54% |
| Honey bee toxicity | - | 0.7995 | 79.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.39% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.33% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.78% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.70% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.32% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.08% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.35% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.41% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.22% | 91.24% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.29% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.28% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.45% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.28% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.27% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.99% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816246 |
| LOTUS | LTS0108717 |
| wikiData | Q104195470 |