Penerpene D
| Internal ID | e1bc997a-66d5-4916-b1ba-842fe1b30af0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1S,2R,5S,10S,13S)-10-hydroxy-1,2-dimethyl-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-8,15(23),16,18,20-pentaen-7-one |
| SMILES (Canonical) | CC12CCC3C(=CC(=O)O3)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3C(=CC(=O)O3)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O |
| InChI | InChI=1S/C23H25NO3/c1-21-9-8-18-16(12-19(25)27-18)23(21,26)10-7-13-11-15-14-5-3-4-6-17(14)24-20(15)22(13,21)2/h3-6,12-13,18,24,26H,7-11H2,1-2H3/t13-,18-,21+,22+,23+/m0/s1 |
| InChI Key | NFTGNVPOAXTQOU-OSJOOWHZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25NO3 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6055 | 60.55% |
| Blood Brain Barrier | + | 0.5355 | 53.55% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6726 | 67.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8826 | 88.26% |
| P-glycoprotein inhibitior | - | 0.6674 | 66.74% |
| P-glycoprotein substrate | - | 0.5806 | 58.06% |
| CYP3A4 substrate | + | 0.6750 | 67.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.6315 | 63.15% |
| CYP2C9 inhibition | - | 0.8667 | 86.67% |
| CYP2C19 inhibition | - | 0.7601 | 76.01% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | + | 0.8128 | 81.28% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6074 | 60.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4095 | 40.95% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9875 | 98.75% |
| Skin irritation | - | 0.6976 | 69.76% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7501 | 75.01% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8045 | 80.45% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6454 | 64.54% |
| Acute Oral Toxicity (c) | III | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.9194 | 91.94% |
| Androgen receptor binding | + | 0.7285 | 72.85% |
| Thyroid receptor binding | + | 0.6803 | 68.03% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | + | 0.7097 | 70.97% |
| PPAR gamma | + | 0.7614 | 76.14% |
| Honey bee toxicity | - | 0.9001 | 90.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 98.05% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.65% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.16% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.45% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.20% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.14% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.36% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.25% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.43% | 94.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.70% | 94.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.66% | 93.99% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.42% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.19% | 97.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.17% | 94.62% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.65% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.92% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.41% | 85.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.05% | 98.59% |
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 | 146683213 |
| LOTUS | LTS0259924 |
| wikiData | Q105178669 |