Penicianstinoid B
| Internal ID | 8d93cfac-2139-4787-9ab8-7dc8d3293f0e |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,2S,3R,5R,7R,8R,9S,12R,13R)-3,8-dihydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O9/c1-11-20(6)16(28)24-12(2)22(9-8-15(27)32-19(22,4)5)10-14(26)21(24,7)23(11)17(29)31-13(3)25(23,34-24)18(30)33-20/h8-9,13-14,16,26,28H,1-2,10H2,3-7H3/t13-,14-,16-,20+,21-,22+,23+,24+,25-/m1/s1 |
| InChI Key | IEKBQVGQPACFOH-FHKGFJKNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O9 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1S,2S,3R,5R,7R,8R,9S,12R,13R)-3,8-dihydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione |
| (1S,2S,3R,5R,7R,8R,9S,12R,13R)-3,8-dihydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro(10,14,17-trioxapentacyclo(7.6.1.17,12.01,12.02,7)heptadecane-5,5'-pyran)-2',11,15-trione |
| RefChem:170824 |
| CHEMBL4533105 |
| SCHEMBL30022777 |
| CHEBI:223641 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.7720 | 77.20% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6610 | 66.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8790 | 87.90% |
| P-glycoprotein inhibitior | - | 0.4355 | 43.55% |
| P-glycoprotein substrate | - | 0.6190 | 61.90% |
| CYP3A4 substrate | + | 0.6617 | 66.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.7284 | 72.84% |
| CYP2C9 inhibition | - | 0.9178 | 91.78% |
| CYP2C19 inhibition | - | 0.8933 | 89.33% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.9259 | 92.59% |
| CYP2C8 inhibition | - | 0.7190 | 71.90% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4148 | 41.48% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.5511 | 55.11% |
| Skin corrosion | - | 0.8587 | 85.87% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7176 | 71.76% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.6696 | 66.96% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4879 | 48.79% |
| Acute Oral Toxicity (c) | III | 0.4133 | 41.33% |
| Estrogen receptor binding | + | 0.6785 | 67.85% |
| Androgen receptor binding | + | 0.7652 | 76.52% |
| Thyroid receptor binding | + | 0.6480 | 64.80% |
| Glucocorticoid receptor binding | + | 0.6468 | 64.68% |
| Aromatase binding | + | 0.6827 | 68.27% |
| PPAR gamma | + | 0.5620 | 56.20% |
| Honey bee toxicity | - | 0.8082 | 80.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6453 | 64.53% |
| Fish aquatic toxicity | + | 0.9544 | 95.44% |
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 | 94.05% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.13% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.40% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.59% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.41% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.41% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.01% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.95% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.76% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.22% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720893 |
| LOTUS | LTS0009994 |
| wikiData | Q105111812 |