13-O-prenyl-26-hydroxyverruculogen
| Internal ID | a2409970-c61a-497e-9bbe-3a8694845895 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (9R,13S,14R,17S,23R,24S)-13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-(3-methylbut-2-enoxy)-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H41N3O8/c1-17(2)12-14-41-28-24-20-11-10-19(40-7)16-22(20)34-23(15-18(3)4)42-43-31(5,6)27(36)26(25(24)34)35-29(37)21-9-8-13-33(21)30(38)32(28,35)39/h10-12,15-16,21,23,26-28,36,39H,8-9,13-14H2,1-7H3/t21-,23+,26+,27-,28-,32+/m0/s1 |
| InChI Key | PQHVXIYRRCWHND-MNPVNPTDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H41N3O8 |
| Molecular Weight | 595.70 g/mol |
| Exact Mass | 595.28936527 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8614 | 86.14% |
| Caco-2 | - | 0.7227 | 72.27% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6548 | 65.48% |
| OATP2B1 inhibitior | - | 0.7078 | 70.78% |
| OATP1B1 inhibitior | + | 0.8421 | 84.21% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9782 | 97.82% |
| P-glycoprotein inhibitior | + | 0.8532 | 85.32% |
| P-glycoprotein substrate | + | 0.6458 | 64.58% |
| CYP3A4 substrate | + | 0.7252 | 72.52% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8119 | 81.19% |
| CYP3A4 inhibition | - | 0.6462 | 64.62% |
| CYP2C9 inhibition | - | 0.7779 | 77.79% |
| CYP2C19 inhibition | - | 0.7722 | 77.22% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.8263 | 82.63% |
| CYP2C8 inhibition | + | 0.6576 | 65.76% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5232 | 52.32% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5109 | 51.09% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5745 | 57.45% |
| Acute Oral Toxicity (c) | III | 0.6437 | 64.37% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.7606 | 76.06% |
| Thyroid receptor binding | + | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | + | 0.8131 | 81.31% |
| Aromatase binding | + | 0.7045 | 70.45% |
| PPAR gamma | + | 0.7024 | 70.24% |
| Honey bee toxicity | - | 0.7074 | 70.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9332 | 93.32% |
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 | 99.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.43% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.73% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.43% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.37% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.98% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.78% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.94% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.41% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.59% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.39% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.44% | 99.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.91% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.20% | 90.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.37% | 92.38% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.16% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587218 |
| LOTUS | LTS0237187 |
| wikiData | Q77560591 |