4,6-Dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
| Internal ID | ce51b811-866e-4ca7-a0a4-f6e819b8afad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | 4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-7-10(16)5-8-12(7)13-9(14(13,2)3)6-11(17)15(8,4)18/h7-10,12-13,16,18H,5-6H2,1-4H3 |
| InChI Key | XPSJYFPJGJRACN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,6-Dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/46-dihydroxy-1147-tetramethyl-1a24a5677a7b-octahydrocyclopropaeazulen-3-one.jpg "2D Structure of 4,6-Dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5679 | 56.79% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6598 | 65.98% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9304 | 93.04% |
| P-glycoprotein inhibitior | - | 0.9019 | 90.19% |
| P-glycoprotein substrate | - | 0.8581 | 85.81% |
| CYP3A4 substrate | + | 0.5655 | 56.55% |
| CYP2C9 substrate | - | 0.5281 | 52.81% |
| CYP2D6 substrate | - | 0.7881 | 78.81% |
| CYP3A4 inhibition | - | 0.8805 | 88.05% |
| CYP2C9 inhibition | - | 0.8797 | 87.97% |
| CYP2C19 inhibition | - | 0.8770 | 87.70% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.8120 | 81.20% |
| CYP2C8 inhibition | - | 0.9421 | 94.21% |
| CYP inhibitory promiscuity | - | 0.9731 | 97.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.9674 | 96.74% |
| Eye irritation | - | 0.8103 | 81.03% |
| Skin irritation | + | 0.4939 | 49.39% |
| Skin corrosion | - | 0.8564 | 85.64% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6461 | 64.61% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7002 | 70.02% |
| skin sensitisation | - | 0.5388 | 53.88% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7610 | 76.10% |
| Acute Oral Toxicity (c) | III | 0.5353 | 53.53% |
| Estrogen receptor binding | + | 0.5458 | 54.58% |
| Androgen receptor binding | - | 0.4811 | 48.11% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6107 | 61.07% |
| Aromatase binding | - | 0.7925 | 79.25% |
| PPAR gamma | - | 0.7804 | 78.04% |
| Honey bee toxicity | - | 0.7927 | 79.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6983 | 69.83% |
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 | 96.19% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.56% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.13% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.91% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.07% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.79% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.30% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.24% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.01% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.67% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162894312 |
| LOTUS | LTS0181209 |
| wikiData | Q104201225 |