Pepluanone
| Internal ID | 3c335615-12bd-46e7-8a20-ab6b3568452a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,2S,3aR,4R,4aS,4bR,6R,8aR,9aR,10R,10aR)-4,6-diacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxo-1-phenylmethoxy-2,3,4,4b,5,7,8a,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H44O9/c1-18-13-33(38)26(27(18)39-17-22-11-9-8-10-12-22)28(40-19(2)34)31(6)14-23-24(32(31,7)29(33)41-20(3)35)15-30(5,16-25(23)37)42-21(4)36/h8-12,18,23-24,26-29,38H,13-17H2,1-7H3/t18-,23+,24+,26+,27-,28+,29+,30+,31-,32+,33+/m0/s1 |
| InChI Key | JDDGUVGCYGGUKJ-CUIJYAKYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H44O9 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL393905 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.7611 | 76.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7744 | 77.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8432 | 84.32% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9721 | 97.21% |
| P-glycoprotein inhibitior | + | 0.8184 | 81.84% |
| P-glycoprotein substrate | + | 0.5732 | 57.32% |
| CYP3A4 substrate | + | 0.6775 | 67.75% |
| CYP2C9 substrate | - | 0.6227 | 62.27% |
| CYP2D6 substrate | - | 0.8381 | 83.81% |
| CYP3A4 inhibition | - | 0.7514 | 75.14% |
| CYP2C9 inhibition | - | 0.8817 | 88.17% |
| CYP2C19 inhibition | - | 0.8712 | 87.12% |
| CYP2D6 inhibition | - | 0.9652 | 96.52% |
| CYP1A2 inhibition | - | 0.8146 | 81.46% |
| CYP2C8 inhibition | + | 0.6307 | 63.07% |
| CYP inhibitory promiscuity | - | 0.9454 | 94.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6408 | 64.08% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | - | 0.6264 | 62.64% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.7028 | 70.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6979 | 69.79% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6243 | 62.43% |
| Acute Oral Toxicity (c) | III | 0.5766 | 57.66% |
| Estrogen receptor binding | + | 0.8432 | 84.32% |
| Androgen receptor binding | + | 0.7232 | 72.32% |
| Thyroid receptor binding | + | 0.5736 | 57.36% |
| Glucocorticoid receptor binding | + | 0.7778 | 77.78% |
| Aromatase binding | + | 0.7791 | 77.91% |
| PPAR gamma | + | 0.7353 | 73.53% |
| Honey bee toxicity | - | 0.7458 | 74.58% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 98.89% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.13% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.91% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.68% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.94% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.93% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.81% | 97.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.26% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
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 | 44433090 |
| LOTUS | LTS0271831 |
| wikiData | Q105125381 |