(3b,5-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[b]pentalen-7-yl) acetate
| Internal ID | e6b61006-5658-4ab9-ba40-356a85720fe5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (3b,5-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[b]pentalen-7-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O4/c1-9-12(19)8-11-13(21-10(2)18)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 |
| InChI Key | OKAWXMRAIZTXIT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3b,5-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[b]pentalen-7-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f2f6c570-871b-11ee-8333-791705731d13.jpg "2D Structure of (3b,5-dihydroxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[b]pentalen-7-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.4917 | 49.17% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6066 | 60.66% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9207 | 92.07% |
| OATP1B3 inhibitior | - | 0.4053 | 40.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.9067 | 90.67% |
| P-glycoprotein inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein substrate | - | 0.8204 | 82.04% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.8235 | 82.35% |
| CYP2C9 inhibition | - | 0.6750 | 67.50% |
| CYP2C19 inhibition | - | 0.7823 | 78.23% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.6259 | 62.59% |
| CYP2C8 inhibition | - | 0.8123 | 81.23% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6190 | 61.90% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8388 | 83.88% |
| Skin irritation | + | 0.5883 | 58.83% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6105 | 61.05% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6328 | 63.28% |
| skin sensitisation | - | 0.6565 | 65.65% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6231 | 62.31% |
| Acute Oral Toxicity (c) | I | 0.4266 | 42.66% |
| Estrogen receptor binding | + | 0.7485 | 74.85% |
| Androgen receptor binding | + | 0.5637 | 56.37% |
| Thyroid receptor binding | + | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | - | 0.5071 | 50.71% |
| Aromatase binding | - | 0.5588 | 55.88% |
| PPAR gamma | - | 0.5344 | 53.44% |
| Honey bee toxicity | - | 0.7748 | 77.48% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 96.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.24% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.22% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.99% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.64% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.57% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.31% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.67% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.37% | 91.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.12% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.10% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051464 |
| LOTUS | LTS0207360 |
| wikiData | Q105193443 |