Aflavinine
| Internal ID | f0f969c0-7139-4ea1-906b-9a07d0a80575 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,4aS,7R,7aS,11aS)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-propan-2-yl-1,2,3,4,5,6,7,7a,10,11-decahydrobenzo[i]naphthalen-1-ol |
| SMILES (Canonical) | CC1CCC2(C(CCC(C23C1C(=C(CC3)C(C)C)C4=CNC5=CC=CC=C54)O)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@@H](CC[C@@H]([C@@]23[C@@H]1C(=C(CC3)C(C)C)C4=CNC5=CC=CC=C54)O)C)C |
| 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/h6-9,16-19,24,26,29-30H,10-15H2,1-5H3/t18-,19-,24+,26+,27+,28+/m1/s1 |
| InChI Key | LXZADDNPPHIYMD-QQVIWQHHSA-N |
| Popularity | 3 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 | 6.60 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DTXSID40995845 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6435 | 64.35% |
| Blood Brain Barrier | - | 0.5371 | 53.71% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4346 | 43.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9377 | 93.77% |
| P-glycoprotein inhibitior | - | 0.4509 | 45.09% |
| P-glycoprotein substrate | + | 0.5432 | 54.32% |
| CYP3A4 substrate | + | 0.7061 | 70.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6967 | 69.67% |
| CYP3A4 inhibition | + | 0.6405 | 64.05% |
| CYP2C9 inhibition | - | 0.6954 | 69.54% |
| CYP2C19 inhibition | + | 0.6215 | 62.15% |
| CYP2D6 inhibition | - | 0.8652 | 86.52% |
| CYP1A2 inhibition | + | 0.6854 | 68.54% |
| CYP2C8 inhibition | + | 0.5168 | 51.68% |
| CYP inhibitory promiscuity | + | 0.8530 | 85.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5212 | 52.12% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9763 | 97.63% |
| Skin irritation | - | 0.7051 | 70.51% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8229 | 82.29% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5029 | 50.29% |
| skin sensitisation | - | 0.7530 | 75.30% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8844 | 88.44% |
| Acute Oral Toxicity (c) | III | 0.6272 | 62.72% |
| Estrogen receptor binding | + | 0.8431 | 84.31% |
| Androgen receptor binding | + | 0.7609 | 76.09% |
| Thyroid receptor binding | + | 0.7519 | 75.19% |
| Glucocorticoid receptor binding | + | 0.7667 | 76.67% |
| Aromatase binding | + | 0.7963 | 79.63% |
| PPAR gamma | - | 0.5068 | 50.68% |
| Honey bee toxicity | - | 0.8577 | 85.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 99.20% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.13% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.96% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.04% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.31% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.23% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.00% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.91% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.40% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 86.90% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.18% | 93.03% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.97% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.95% | 88.56% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 84.24% | 97.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.13% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.74% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.73% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.04% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.02% | 96.31% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.52% | 92.97% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.43% | 92.98% |
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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| PubChem | 21725958 |
| LOTUS | LTS0194509 |
| wikiData | Q75064730 |