6-hydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-5,6,7,10b-tetrahydro-4H-cyclohepta[e]indene-8-carbaldehyde
| Internal ID | 9f3a018c-f7b0-472c-85dc-bdc82c49c128 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 6-hydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-5,6,7,10b-tetrahydro-4H-cyclohepta[e]indene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5-6,10-12,16,18,22H,7-9H2,1-4H3 |
| InChI Key | XCQLNGDKZRFYGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-5,6,7,10b-tetrahydro-4H-cyclohepta[e]indene-8-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/a19eee10-867f-11ee-aff9-f90cad4c7656.jpg "2D Structure of 6-hydroxy-3a,5a-dimethyl-3-oxo-1-propan-2-yl-5,6,7,10b-tetrahydro-4H-cyclohepta[e]indene-8-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7619 | 76.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8444 | 84.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8542 | 85.42% |
| OATP1B3 inhibitior | + | 0.9569 | 95.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7061 | 70.61% |
| P-glycoprotein inhibitior | - | 0.8247 | 82.47% |
| P-glycoprotein substrate | - | 0.6386 | 63.86% |
| CYP3A4 substrate | + | 0.5766 | 57.66% |
| CYP2C9 substrate | - | 0.7781 | 77.81% |
| CYP2D6 substrate | - | 0.8676 | 86.76% |
| CYP3A4 inhibition | - | 0.8799 | 87.99% |
| CYP2C9 inhibition | - | 0.7618 | 76.18% |
| CYP2C19 inhibition | - | 0.7999 | 79.99% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.8756 | 87.56% |
| CYP inhibitory promiscuity | - | 0.9021 | 90.21% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5703 | 57.03% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | + | 0.6346 | 63.46% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7124 | 71.24% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6088 | 60.88% |
| skin sensitisation | - | 0.5393 | 53.93% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6222 | 62.22% |
| Acute Oral Toxicity (c) | III | 0.4647 | 46.47% |
| Estrogen receptor binding | + | 0.6380 | 63.80% |
| Androgen receptor binding | + | 0.6900 | 69.00% |
| Thyroid receptor binding | + | 0.8222 | 82.22% |
| Glucocorticoid receptor binding | + | 0.7825 | 78.25% |
| Aromatase binding | + | 0.5248 | 52.48% |
| PPAR gamma | - | 0.5969 | 59.69% |
| Honey bee toxicity | - | 0.8140 | 81.40% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.58% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.38% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.77% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.75% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.25% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.74% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.28% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.07% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.83% | 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 | 163064123 |
| LOTUS | LTS0142273 |
| wikiData | Q104200848 |