Pentalenolactone F
| Internal ID | 19f364a0-5c1f-4509-a04f-cad280c562f2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid |
| SMILES (Canonical) | CC1(CC2C=C(C3C2(C1)C4(CO4)C(=O)OC3)C(=O)O)C |
| SMILES (Isomeric) | CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C |
| InChI | InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1 |
| InChI Key | UUDKOVSZNMZKND-BDAURDKOSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 85416-36-0 |
| CHEBI:70809 |
| Spiro(oxirane-2,1'(2'H)-pentaleno(1,6a-c)pyran)-5'-carboxylic acid, 4',4'a,6'a,7',8',9'-hexahydro-8',8'-dimethyl-2'-oxo-, (1'R-(1'alpha,4'aalpha,6'abeta,9'aR*))- |
| (2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid |
| (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro(4a,6a,7,9-tetrahydro-4H-pentaleno(1,6a-c)pyran-1,2'-oxirane)-5-carboxylic acid |
| (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid |
| (2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro(oxirane-2,4'-pentaleno(1,6a-c)pyran)-9'-carboxylic acid |
| RefChem:171391 |
| SCHEMBL29884898 |
| DTXSID701005927 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9283 | 92.83% |
| Caco-2 | + | 0.5693 | 56.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7873 | 78.73% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8974 | 89.74% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.7538 | 75.38% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.8319 | 83.19% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.8849 | 88.49% |
| CYP2C9 inhibition | - | 0.8024 | 80.24% |
| CYP2C19 inhibition | - | 0.8092 | 80.92% |
| CYP2D6 inhibition | - | 0.8926 | 89.26% |
| CYP1A2 inhibition | - | 0.8389 | 83.89% |
| CYP2C8 inhibition | - | 0.8381 | 83.81% |
| CYP inhibitory promiscuity | - | 0.9382 | 93.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6010 | 60.10% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.5962 | 59.62% |
| Skin irritation | - | 0.6869 | 68.69% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6672 | 66.72% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7075 | 70.75% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6433 | 64.33% |
| Acute Oral Toxicity (c) | I | 0.3716 | 37.16% |
| Estrogen receptor binding | + | 0.7418 | 74.18% |
| Androgen receptor binding | + | 0.6712 | 67.12% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5407 | 54.07% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6170 | 61.70% |
| Honey bee toxicity | - | 0.8590 | 85.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.65% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.89% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.55% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.29% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.57% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.87% | 91.19% |
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 | 11065764 |
| LOTUS | LTS0146932 |
| wikiData | Q27139113 |