pentalenolactone D
| Internal ID | 6f91351b-04df-416f-91d7-b7c532dc1401 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,4aR,6aS,9aR)-1,8,8-trimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylic acid |
| SMILES (Canonical) | CC1C(=O)OCC2C13CC(CC3C=C2C(=O)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1C(=O)OC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C |
| InChI | InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8-,9-,11+,15-/m1/s1 |
| InChI Key | MRLXXQBBRNRWDA-LIEMUPCESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4S,4aR,7aS,9aR)-4,6,6-trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid |
| CHEBI:70805 |
| NCGC00380393-01 |
| C20399 |
| Q27139108 |
| (1S,4aR,6aS,9aR)-1,8,8-trimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylic acid |
| NCGC00380393-01_C15H20O4_Pentaleno[1,6a-c]pyran-9-carboxylic acid, 1,3,4,5,6,7,7a,9a-octahydro-4,6,6-trimethyl-3-oxo-, (4S,4aR,7aS,9aR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | + | 0.7181 | 71.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7146 | 71.46% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8744 | 87.44% |
| P-glycoprotein inhibitior | - | 0.9217 | 92.17% |
| P-glycoprotein substrate | - | 0.7010 | 70.10% |
| CYP3A4 substrate | + | 0.5055 | 50.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9082 | 90.82% |
| CYP3A4 inhibition | - | 0.7767 | 77.67% |
| CYP2C9 inhibition | - | 0.7966 | 79.66% |
| CYP2C19 inhibition | - | 0.8517 | 85.17% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.6489 | 64.89% |
| CYP2C8 inhibition | - | 0.9303 | 93.03% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9330 | 93.30% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.5265 | 52.65% |
| Skin irritation | - | 0.5421 | 54.21% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5389 | 53.89% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6612 | 66.12% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5171 | 51.71% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | + | 0.5849 | 58.49% |
| Androgen receptor binding | + | 0.6193 | 61.93% |
| Thyroid receptor binding | - | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | - | 0.6549 | 65.49% |
| Aromatase binding | - | 0.7528 | 75.28% |
| PPAR gamma | - | 0.5735 | 57.35% |
| Honey bee toxicity | - | 0.8478 | 84.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 93.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.93% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.57% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.03% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.22% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.29% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.30% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.84% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15127669 |
| LOTUS | LTS0202463 |
| wikiData | Q27139108 |