4,5-Dihydroxy-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
| Internal ID | 94028e99-3399-473b-b12e-cf579cd8af53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids |
| IUPAC Name | 4,5-dihydroxy-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-7-4-10(18)12(19)8-5-9(17)11-13(15(7,8)3)14(11,2)6-16/h5,7,10-13,16,18-19H,4,6H2,1-3H3 |
| InChI Key | QYLGMYMTIYQVTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,5-Dihydroxy-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ca060c10-81d7-11ee-a799-8bb62ce1fb35.jpg "2D Structure of 4,5-Dihydroxy-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6094 | 60.94% |
| Blood Brain Barrier | - | 0.5865 | 58.65% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6814 | 68.14% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein substrate | - | 0.7092 | 70.92% |
| CYP3A4 substrate | + | 0.5700 | 57.00% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.7139 | 71.39% |
| CYP2C9 inhibition | - | 0.8367 | 83.67% |
| CYP2C19 inhibition | - | 0.8678 | 86.78% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.7719 | 77.19% |
| CYP2C8 inhibition | - | 0.9250 | 92.50% |
| CYP inhibitory promiscuity | - | 0.8759 | 87.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | - | 0.6802 | 68.02% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7025 | 70.25% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5617 | 56.17% |
| skin sensitisation | - | 0.7266 | 72.66% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4682 | 46.82% |
| Acute Oral Toxicity (c) | III | 0.6357 | 63.57% |
| Estrogen receptor binding | + | 0.6450 | 64.50% |
| Androgen receptor binding | + | 0.6392 | 63.92% |
| Thyroid receptor binding | + | 0.6691 | 66.91% |
| Glucocorticoid receptor binding | + | 0.6658 | 66.58% |
| Aromatase binding | - | 0.5927 | 59.27% |
| PPAR gamma | - | 0.7238 | 72.38% |
| Honey bee toxicity | - | 0.8817 | 88.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9375 | 93.75% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.52% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.03% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.06% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.56% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.43% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.19% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
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 | 78077293 |
| LOTUS | LTS0114165 |
| wikiData | Q104196353 |