6'-Hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one
| Internal ID | 89773b0d-2651-4933-beeb-27a7c62d38a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-13(2)15-12-16(21)19(5)7-6-14(3)20(17(15)19)10-8-18(4,22)9-11-20/h8,10,12-14,17,22H,6-7,9,11H2,1-5H3 |
| InChI Key | DHFSZFPDRAAZAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6'-Hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-567a-trimethyl-3-propan-2-ylspiro3a567-tetrahydroindene-43-cyclohexene-1-one.jpg "2D Structure of 6'-Hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7506 | 75.06% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7163 | 71.63% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6189 | 61.89% |
| P-glycoprotein inhibitior | - | 0.8747 | 87.47% |
| P-glycoprotein substrate | - | 0.7850 | 78.50% |
| CYP3A4 substrate | + | 0.5494 | 54.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8106 | 81.06% |
| CYP2C9 inhibition | - | 0.9275 | 92.75% |
| CYP2C19 inhibition | - | 0.8927 | 89.27% |
| CYP2D6 inhibition | - | 0.9580 | 95.80% |
| CYP1A2 inhibition | - | 0.9275 | 92.75% |
| CYP2C8 inhibition | - | 0.9261 | 92.61% |
| CYP inhibitory promiscuity | - | 0.8807 | 88.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4976 | 49.76% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | + | 0.6701 | 67.01% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | - | 0.8040 | 80.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6702 | 67.02% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5220 | 52.20% |
| skin sensitisation | + | 0.6663 | 66.63% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6129 | 61.29% |
| Acute Oral Toxicity (c) | I | 0.4049 | 40.49% |
| Estrogen receptor binding | + | 0.6959 | 69.59% |
| Androgen receptor binding | + | 0.6040 | 60.40% |
| Thyroid receptor binding | + | 0.8098 | 80.98% |
| Glucocorticoid receptor binding | + | 0.7767 | 77.67% |
| Aromatase binding | - | 0.5827 | 58.27% |
| PPAR gamma | - | 0.6452 | 64.52% |
| Honey bee toxicity | - | 0.8892 | 88.92% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.31% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.97% | 93.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.11% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.68% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.58% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.55% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.71% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.44% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.63% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.82% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.67% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.10% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73199958 |
| LOTUS | LTS0012333 |
| wikiData | Q104979985 |