Anhydrodihydrolycopodine
| Internal ID | decd7b9c-03a4-4ad7-b551-dc4ac0da53be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25N/c1-12-10-13-6-7-14-4-2-8-17-9-3-5-15(13)16(14,17)11-12/h7,12-13,15H,2-6,8-11H2,1H3 |
| InChI Key | YJVNTACRBUGVBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25N |
| Molecular Weight | 231.38 g/mol |
| Exact Mass | 231.198699802 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 15-Methyllycopod-4-ene # |
| YJVNTACRBUGVBH-UHFFFAOYSA-N |
| Lycopodane, 4,5-didehydro-15-methyl-, (15R)- |
| Lycopodane, 4,5-didehydro-16-methyl-, (16R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | + | 0.8880 | 88.80% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.4601 | 46.01% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7515 | 75.15% |
| P-glycoprotein inhibitior | - | 0.9217 | 92.17% |
| P-glycoprotein substrate | - | 0.6371 | 63.71% |
| CYP3A4 substrate | + | 0.5466 | 54.66% |
| CYP2C9 substrate | - | 0.6624 | 66.24% |
| CYP2D6 substrate | + | 0.5610 | 56.10% |
| CYP3A4 inhibition | - | 0.8219 | 82.19% |
| CYP2C9 inhibition | - | 0.8239 | 82.39% |
| CYP2C19 inhibition | - | 0.6840 | 68.40% |
| CYP2D6 inhibition | + | 0.5058 | 50.58% |
| CYP1A2 inhibition | - | 0.8698 | 86.98% |
| CYP2C8 inhibition | - | 0.8621 | 86.21% |
| CYP inhibitory promiscuity | - | 0.6718 | 67.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | - | 0.9044 | 90.44% |
| Eye irritation | - | 0.8061 | 80.61% |
| Skin irritation | - | 0.5671 | 56.71% |
| Skin corrosion | - | 0.5569 | 55.69% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4299 | 42.99% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6085 | 60.85% |
| skin sensitisation | - | 0.7182 | 71.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5967 | 59.67% |
| Acute Oral Toxicity (c) | III | 0.6776 | 67.76% |
| Estrogen receptor binding | - | 0.8530 | 85.30% |
| Androgen receptor binding | - | 0.5067 | 50.67% |
| Thyroid receptor binding | - | 0.5951 | 59.51% |
| Glucocorticoid receptor binding | - | 0.7589 | 75.89% |
| Aromatase binding | - | 0.5779 | 57.79% |
| PPAR gamma | - | 0.8364 | 83.64% |
| Honey bee toxicity | - | 0.8824 | 88.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8053 | 80.53% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.01% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.10% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.73% | 92.94% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.18% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.58% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.15% | 90.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.20% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.15% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.89% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.48% | 99.18% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.80% | 91.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.42% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 599965 |
| LOTUS | LTS0236258 |
| wikiData | Q105349497 |