2,8-Dimethyl-5-(3,6,7-trihydroxy-6-methylhepta-1,4-dien-2-yl)tricyclo[5.3.0.02,6]decan-3-one
| Internal ID | bbaddcc9-9893-41fd-9322-aba062bd1117 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | 2,8-dimethyl-5-(3,6,7-trihydroxy-6-methylhepta-1,4-dien-2-yl)tricyclo[5.3.0.02,6]decan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-11-5-6-14-17(11)18-13(9-16(23)20(14,18)4)12(2)15(22)7-8-19(3,24)10-21/h7-8,11,13-15,17-18,21-22,24H,2,5-6,9-10H2,1,3-4H3 |
| InChI Key | PIQKTPMDCOQYRT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,8-Dimethyl-5-(3,6,7-trihydroxy-6-methylhepta-1,4-dien-2-yl)tricyclo[5.3.0.02,6]decan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/28-dimethyl-5-367-trihydroxy-6-methylhepta-14-dien-2-yltricyclo530026decan-3-one.jpg "2D Structure of 2,8-Dimethyl-5-(3,6,7-trihydroxy-6-methylhepta-1,4-dien-2-yl)tricyclo[5.3.0.02,6]decan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.6678 | 66.78% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5004 | 50.04% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6342 | 63.42% |
| BSEP inhibitior | - | 0.8072 | 80.72% |
| P-glycoprotein inhibitior | - | 0.8409 | 84.09% |
| P-glycoprotein substrate | - | 0.5998 | 59.98% |
| CYP3A4 substrate | + | 0.6529 | 65.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.7367 | 73.67% |
| CYP2C9 inhibition | - | 0.7780 | 77.80% |
| CYP2C19 inhibition | - | 0.8475 | 84.75% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.7522 | 75.22% |
| CYP2C8 inhibition | - | 0.5702 | 57.02% |
| CYP inhibitory promiscuity | - | 0.9521 | 95.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6885 | 68.85% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9794 | 97.94% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4363 | 43.63% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5151 | 51.51% |
| skin sensitisation | - | 0.7786 | 77.86% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6322 | 63.22% |
| Acute Oral Toxicity (c) | III | 0.6854 | 68.54% |
| Estrogen receptor binding | + | 0.7127 | 71.27% |
| Androgen receptor binding | + | 0.6277 | 62.77% |
| Thyroid receptor binding | + | 0.6599 | 65.99% |
| Glucocorticoid receptor binding | + | 0.8675 | 86.75% |
| Aromatase binding | + | 0.6385 | 63.85% |
| PPAR gamma | - | 0.6548 | 65.48% |
| Honey bee toxicity | - | 0.7827 | 78.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9101 | 91.01% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.24% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.64% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.96% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.81% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.65% | 97.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.38% | 96.61% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.59% | 93.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.46% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.99% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.36% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.55% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.06% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74000041 |
| LOTUS | LTS0110051 |
| wikiData | Q105209648 |