Pentalenolactone P
| Internal ID | 0dd3f30c-561f-407f-a9c7-f9387d555c62 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O5/c1-13-3-9(13)8-2-7(11(16)17)10-4-19-12(18)15(6-20-15)14(8,10)5-13/h2,8-10H,3-6H2,1H3,(H,16,17)/t8-,9+,10+,13-,14-,15-/m1/s1 |
| InChI Key | QZXYENXDDHSXAD-KRFMCOFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O5 |
| Molecular Weight | 276.28 g/mol |
| Exact Mass | 276.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 93361-68-3 |
| (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid |
| (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro(11-oxatetracyclo(7.4.0.01,6.03,5)tridec-7-ene-13,2'-oxirane)-8-carboxylic acid |
| RefChem:171393 |
| Spiro(4H-cyclopropa(4,5)pentaleno(1,6a-c)pyran-1(2H),2'-oxirane)-5-carboxylic acid, 4a,6a,6b,7,7a,8-hexahydro-7a-methyl-2-oxo-, (1R-(1alpha,4aalpha,6abeta,6bbeta,7abeta,8aR*))- |
| SCHEMBL29884523 |
| DTXSID60918490 |
| CHEBI:198130 |
| (1R,4aR,6aR,6bS,7aR,8aR)-7a-Methyl-2-oxo-4a,6a,6b,7,7a,8-hexahydro-2H,4H-spiro[cyclopropa[4,5]pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid |
| 7a-Methyl-2-oxo-4a,6a,6b,7,7a,8-hexahydro-2H,4H-spiro[cyclopropa[4,5]pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | + | 0.6294 | 62.94% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7455 | 74.55% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9071 | 90.71% |
| P-glycoprotein inhibitior | - | 0.9479 | 94.79% |
| P-glycoprotein substrate | - | 0.7308 | 73.08% |
| CYP3A4 substrate | + | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.8319 | 83.19% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.9181 | 91.81% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.8278 | 82.78% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | - | 0.7840 | 78.40% |
| CYP2C8 inhibition | - | 0.7966 | 79.66% |
| CYP inhibitory promiscuity | - | 0.9196 | 91.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.8339 | 83.39% |
| Skin irritation | - | 0.6465 | 64.65% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7516 | 75.16% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7740 | 77.40% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4949 | 49.49% |
| Acute Oral Toxicity (c) | I | 0.5217 | 52.17% |
| Estrogen receptor binding | + | 0.6446 | 64.46% |
| Androgen receptor binding | + | 0.6973 | 69.73% |
| Thyroid receptor binding | + | 0.5676 | 56.76% |
| Glucocorticoid receptor binding | + | 0.6422 | 64.22% |
| Aromatase binding | - | 0.5242 | 52.42% |
| PPAR gamma | - | 0.5452 | 54.52% |
| Honey bee toxicity | - | 0.8259 | 82.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.77% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.43% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.06% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.29% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.65% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.27% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3086363 |
| LOTUS | LTS0189024 |
| wikiData | Q75058408 |