4-Hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
| Internal ID | 3b3ef52b-391a-4526-b7d1-4fdf4634750a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | 4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-14(7-17)10-5-11(18)15(2,19)9-4-3-8(6-16)12(9)13(10)14/h8-10,12-13,16-17,19H,3-7H2,1-2H3 |
| InChI Key | SMBFHNHYCIWWQC-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 | 0.10 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-17-bishydroxymethyl-14-dimethyl-1a24a5677a7b-octahydrocyclopropaeazulen-3-one.jpg "2D Structure of 4-Hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | + | 0.5670 | 56.70% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7214 | 72.14% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9584 | 95.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7708 | 77.08% |
| BSEP inhibitior | - | 0.8317 | 83.17% |
| P-glycoprotein inhibitior | - | 0.9183 | 91.83% |
| P-glycoprotein substrate | - | 0.8643 | 86.43% |
| CYP3A4 substrate | + | 0.5451 | 54.51% |
| CYP2C9 substrate | - | 0.8472 | 84.72% |
| CYP2D6 substrate | - | 0.8137 | 81.37% |
| CYP3A4 inhibition | - | 0.8657 | 86.57% |
| CYP2C9 inhibition | - | 0.7322 | 73.22% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.6990 | 69.90% |
| CYP2C8 inhibition | - | 0.9222 | 92.22% |
| CYP inhibitory promiscuity | - | 0.9592 | 95.92% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6936 | 69.36% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.7025 | 70.25% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7094 | 70.94% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5355 | 53.55% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7579 | 75.79% |
| Acute Oral Toxicity (c) | III | 0.5707 | 57.07% |
| Estrogen receptor binding | + | 0.7797 | 77.97% |
| Androgen receptor binding | + | 0.6670 | 66.70% |
| Thyroid receptor binding | + | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | + | 0.6459 | 64.59% |
| Aromatase binding | - | 0.6711 | 67.11% |
| PPAR gamma | - | 0.7043 | 70.43% |
| Honey bee toxicity | - | 0.9279 | 92.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8279 | 82.79% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.34% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.06% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.84% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.68% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.44% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.13% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.07% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.42% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.91% | 93.04% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.25% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.24% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162970783 |
| LOTUS | LTS0033561 |
| wikiData | Q104197423 |