Peniciherquamide B
| Internal ID | 724980cd-668f-4b9a-91a6-93a579d55fda |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (1'S,3R,6'R,7'R,9'S)-6'-hydroxy-14'-methoxy-6',7,7,10',10'-pentamethylspiro[1,8-dihydropyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradec-13-ene]-2,9-dione |
| SMILES (Canonical) | CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)C34CC56CN7CCC(C7(CC5C4(C)C)C(=N6)OC)(C)O)C |
| SMILES (Isomeric) | C[C@]1(CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(CC7=O)(C)C)NC5=O)N=C3OC)O |
| InChI | InChI=1S/C28H35N3O5/c1-23(2)11-16(32)19-17(36-23)8-7-15-20(19)29-21(33)27(15)13-26-14-31-10-9-25(5,34)28(31,22(30-26)35-6)12-18(26)24(27,3)4/h7-8,18,34H,9-14H2,1-6H3,(H,29,33)/t18-,25+,26+,27+,28-/m0/s1 |
| InChI Key | APFAPJLFMNNAGZ-ITKQZBBDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H35N3O5 |
| Molecular Weight | 493.60 g/mol |
| Exact Mass | 493.25767123 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL3800375 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9323 | 93.23% |
| Caco-2 | - | 0.6231 | 62.31% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5128 | 51.28% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6571 | 65.71% |
| P-glycoprotein inhibitior | + | 0.6658 | 66.58% |
| P-glycoprotein substrate | + | 0.5969 | 59.69% |
| CYP3A4 substrate | + | 0.7004 | 70.04% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.7588 | 75.88% |
| CYP3A4 inhibition | - | 0.8496 | 84.96% |
| CYP2C9 inhibition | - | 0.7889 | 78.89% |
| CYP2C19 inhibition | - | 0.7535 | 75.35% |
| CYP2D6 inhibition | - | 0.7730 | 77.30% |
| CYP1A2 inhibition | - | 0.9362 | 93.62% |
| CYP2C8 inhibition | + | 0.6023 | 60.23% |
| CYP inhibitory promiscuity | - | 0.9715 | 97.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6093 | 60.93% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3904 | 39.04% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5790 | 57.90% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5532 | 55.32% |
| Acute Oral Toxicity (c) | III | 0.5911 | 59.11% |
| Estrogen receptor binding | + | 0.7046 | 70.46% |
| Androgen receptor binding | + | 0.7858 | 78.58% |
| Thyroid receptor binding | + | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | + | 0.6795 | 67.95% |
| Aromatase binding | + | 0.7632 | 76.32% |
| PPAR gamma | + | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.7887 | 78.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8378 | 83.78% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.25% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.95% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.79% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.49% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.68% | 96.77% |
| CHEMBL240 | Q12809 | HERG | 89.92% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.68% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.53% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.19% | 97.28% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.94% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.45% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.65% | 82.38% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.84% | 98.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.64% | 92.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.50% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.39% | 85.49% |
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 | 127047979 |
| LOTUS | LTS0084956 |
| wikiData | Q104916210 |