10,23-Dihydro-24,25-dehydroaflavinine
| Internal ID | d739b3ae-f0e0-4d0a-9912-c8908d52bd30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,4aS,7R,7aS,8S,9R,11aS)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydrobenzo[i]naphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO/c1-17(2)20-13-15-28-24(30)11-10-19(4)27(28,5)14-12-18(3)26(28)25(20)22-16-29-23-9-7-6-8-21(22)23/h6-9,16,18-20,24-26,29-30H,1,10-15H2,2-5H3/t18-,19-,20+,24+,25-,26+,27+,28+/m1/s1 |
| InChI Key | PCTLYBSZNQCIJC-KEQHSKTGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H39NO |
| Molecular Weight | 405.60 g/mol |
| Exact Mass | 405.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1S,4R,4aS,7R,7aS,8S,9R,11aS)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydrobenzo[i]naphthalen-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5486 | 54.86% |
| Blood Brain Barrier | - | 0.5121 | 51.21% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3426 | 34.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.9032 | 90.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | - | 0.5098 | 50.98% |
| P-glycoprotein substrate | + | 0.6431 | 64.31% |
| CYP3A4 substrate | + | 0.6921 | 69.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3578 | 35.78% |
| CYP3A4 inhibition | + | 0.6415 | 64.15% |
| CYP2C9 inhibition | - | 0.6854 | 68.54% |
| CYP2C19 inhibition | + | 0.6294 | 62.94% |
| CYP2D6 inhibition | - | 0.8667 | 86.67% |
| CYP1A2 inhibition | + | 0.6885 | 68.85% |
| CYP2C8 inhibition | + | 0.7092 | 70.92% |
| CYP inhibitory promiscuity | + | 0.7918 | 79.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5041 | 50.41% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.7028 | 70.28% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8696 | 86.96% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6695 | 66.95% |
| skin sensitisation | - | 0.7765 | 77.65% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7232 | 72.32% |
| Acute Oral Toxicity (c) | III | 0.6003 | 60.03% |
| Estrogen receptor binding | + | 0.7750 | 77.50% |
| Androgen receptor binding | + | 0.7862 | 78.62% |
| Thyroid receptor binding | + | 0.6804 | 68.04% |
| Glucocorticoid receptor binding | + | 0.7388 | 73.88% |
| Aromatase binding | + | 0.7799 | 77.99% |
| PPAR gamma | - | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 99.38% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.66% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.33% | 92.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.38% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.64% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.71% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.72% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 82.01% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.35% | 92.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.30% | 88.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.59% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21725956 |
| LOTUS | LTS0157144 |
| wikiData | Q105206010 |