4,6-Dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
| Internal ID | cbde371d-8aad-427e-954a-0d04a1d738bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | 4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-7-10(17)4-8-12(7)13-9(14(13,2)6-16)5-11(18)15(8,3)19/h7-10,12-13,16-17,19H,4-6H2,1-3H3 |
| InChI Key | QZTLIWBOMBULKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,6-Dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4c538d50-8716-11ee-b2dc-a5fcb8786baa.jpg "2D Structure of 4,6-Dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.5485 | 54.85% |
| Blood Brain Barrier | + | 0.5135 | 51.35% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6133 | 61.33% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9085 | 90.85% |
| P-glycoprotein inhibitior | - | 0.9042 | 90.42% |
| P-glycoprotein substrate | - | 0.7730 | 77.30% |
| CYP3A4 substrate | + | 0.5634 | 56.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8013 | 80.13% |
| CYP3A4 inhibition | - | 0.6472 | 64.72% |
| CYP2C9 inhibition | - | 0.7586 | 75.86% |
| CYP2C19 inhibition | - | 0.8771 | 87.71% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.7192 | 71.92% |
| CYP2C8 inhibition | - | 0.9256 | 92.56% |
| CYP inhibitory promiscuity | - | 0.9611 | 96.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7318 | 73.18% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9094 | 90.94% |
| Skin irritation | - | 0.6424 | 64.24% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6444 | 64.44% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5769 | 57.69% |
| skin sensitisation | - | 0.8156 | 81.56% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5784 | 57.84% |
| Acute Oral Toxicity (c) | III | 0.5882 | 58.82% |
| Estrogen receptor binding | + | 0.5720 | 57.20% |
| Androgen receptor binding | + | 0.5753 | 57.53% |
| Thyroid receptor binding | + | 0.5690 | 56.90% |
| Glucocorticoid receptor binding | + | 0.6658 | 66.58% |
| Aromatase binding | - | 0.6890 | 68.90% |
| PPAR gamma | - | 0.7846 | 78.46% |
| Honey bee toxicity | - | 0.8808 | 88.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8536 | 85.36% |
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 | 97.78% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.06% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.32% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.21% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.16% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.50% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.46% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.75% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.27% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.15% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162938002 |
| LOTUS | LTS0218499 |
| wikiData | Q104196396 |