(1,2'-Dihydroxy-1,2',4a-trimethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,1'-cyclopropane]-2-yl) 2,3-dimethyloxirane-2-carboxylate
| Internal ID | ac106dbf-b064-40f2-b5ae-6c8ac4b3f620 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (1,2'-dihydroxy-1,2',4a-trimethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,1'-cyclopropane]-2-yl) 2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2CCC3(CC(=O)C4(CC3C2(C)O)CC4(C)O)C |
| SMILES (Isomeric) | CC1C(O1)(C)C(=O)OC2CCC3(CC(=O)C4(CC3C2(C)O)CC4(C)O)C |
| InChI | InChI=1S/C20H30O6/c1-11-19(5,26-11)15(22)25-14-6-7-16(2)9-13(21)20(10-17(20,3)23)8-12(16)18(14,4)24/h11-12,14,23-24H,6-10H2,1-5H3 |
| InChI Key | ZWUUTIVQKDYBSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1,2'-Dihydroxy-1,2',4a-trimethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,1'-cyclopropane]-2-yl) 2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cd5654c0-8846-11ee-9c42-4da1945a2594.jpg "2D Structure of (1,2'-Dihydroxy-1,2',4a-trimethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,1'-cyclopropane]-2-yl) 2,3-dimethyloxirane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9428 | 94.28% |
| Caco-2 | + | 0.6838 | 68.38% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7285 | 72.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.8632 | 86.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.5796 | 57.96% |
| P-glycoprotein inhibitior | - | 0.7530 | 75.30% |
| P-glycoprotein substrate | - | 0.8175 | 81.75% |
| CYP3A4 substrate | + | 0.6619 | 66.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8423 | 84.23% |
| CYP2C19 inhibition | - | 0.8083 | 80.83% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | - | 0.5623 | 56.23% |
| CYP2C8 inhibition | - | 0.8159 | 81.59% |
| CYP inhibitory promiscuity | - | 0.9845 | 98.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6626 | 66.26% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9215 | 92.15% |
| Skin irritation | - | 0.5158 | 51.58% |
| Skin corrosion | - | 0.9027 | 90.27% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6343 | 63.43% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8730 | 87.30% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4915 | 49.15% |
| Acute Oral Toxicity (c) | III | 0.4318 | 43.18% |
| Estrogen receptor binding | + | 0.7850 | 78.50% |
| Androgen receptor binding | + | 0.6446 | 64.46% |
| Thyroid receptor binding | + | 0.6891 | 68.91% |
| Glucocorticoid receptor binding | + | 0.7198 | 71.98% |
| Aromatase binding | + | 0.7167 | 71.67% |
| PPAR gamma | - | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.8770 | 87.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.23% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.41% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.44% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.15% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.93% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.53% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.37% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.06% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.32% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.18% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.55% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.23% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.14% | 93.03% |
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 | 162970144 |
| LOTUS | LTS0158374 |
| wikiData | Q105385247 |