[(3aS,3bR,5S,6aR,7aS)-3b-acetyloxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate
| Internal ID | f1eee4e5-e0b9-481b-93f3-8eaae8c3cb96 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | [(3aS,3bR,5S,6aR,7aS)-3b-acetyloxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O4/c1-11-15(22-12(2)20)9-14-10-18(6)8-7-17(4,5)16(18)19(11,14)23-13(3)21/h14-16H,1,7-10H2,2-6H3/t14-,15-,16-,18-,19+/m0/s1 |
| InChI Key | RZAPQUYGHRDPLJ-BGJMDTOESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3aS,3bR,5S,6aR,7aS)-3b-acetyloxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cb0e4140-86d8-11ee-bfc4-6dcca91af1ca.jpg "2D Structure of [(3aS,3bR,5S,6aR,7aS)-3b-acetyloxy-3,3,7a-trimethyl-4-methylidene-2,3a,5,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.5722 | 57.22% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7246 | 72.46% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | - | 0.3808 | 38.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein inhibitior | - | 0.6082 | 60.82% |
| P-glycoprotein substrate | - | 0.7522 | 75.22% |
| CYP3A4 substrate | + | 0.6136 | 61.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7814 | 78.14% |
| CYP2C9 inhibition | - | 0.7808 | 78.08% |
| CYP2C19 inhibition | - | 0.8053 | 80.53% |
| CYP2D6 inhibition | - | 0.9626 | 96.26% |
| CYP1A2 inhibition | - | 0.6408 | 64.08% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.9511 | 95.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5842 | 58.42% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.5060 | 50.60% |
| Skin irritation | + | 0.6040 | 60.40% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4933 | 49.33% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | - | 0.5828 | 58.28% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7528 | 75.28% |
| Acute Oral Toxicity (c) | III | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.7129 | 71.29% |
| Androgen receptor binding | + | 0.6212 | 62.12% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | - | 0.4945 | 49.45% |
| Aromatase binding | - | 0.5538 | 55.38% |
| PPAR gamma | - | 0.5431 | 54.31% |
| Honey bee toxicity | - | 0.7534 | 75.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.87% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.22% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.47% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.07% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.56% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.25% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
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 | 24862284 |
| LOTUS | LTS0245460 |
| wikiData | Q105248297 |