Axinysone B
| Internal ID | 9176e04c-c7aa-46e0-bc82-727dafc5cc52 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids |
| IUPAC Name | (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3/t8-,10+,12-,13+,15+/m0/s1 |
| InChI Key | KDPNSOLPHGZUAY-RHVNPFLSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 1114491-60-9 |
| CHEMBL512221 |
| HY-N12149 |
| AKOS040762607 |
| CS-0892524 |
| E88957 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7891 | 78.91% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6560 | 65.60% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9128 | 91.28% |
| OATP1B3 inhibitior | + | 0.9774 | 97.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9776 | 97.76% |
| P-glycoprotein inhibitior | - | 0.9025 | 90.25% |
| P-glycoprotein substrate | - | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.5559 | 55.59% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.8111 | 81.11% |
| CYP2C9 inhibition | - | 0.8133 | 81.33% |
| CYP2C19 inhibition | - | 0.7595 | 75.95% |
| CYP2D6 inhibition | - | 0.8849 | 88.49% |
| CYP1A2 inhibition | - | 0.7616 | 76.16% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.8286 | 82.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5311 | 53.11% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | + | 0.5569 | 55.69% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5825 | 58.25% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | + | 0.6325 | 63.25% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4722 | 47.22% |
| Acute Oral Toxicity (c) | III | 0.7525 | 75.25% |
| Estrogen receptor binding | + | 0.6450 | 64.50% |
| Androgen receptor binding | + | 0.5530 | 55.30% |
| Thyroid receptor binding | - | 0.5195 | 51.95% |
| Glucocorticoid receptor binding | + | 0.5817 | 58.17% |
| Aromatase binding | - | 0.7222 | 72.22% |
| PPAR gamma | - | 0.8233 | 82.33% |
| Honey bee toxicity | - | 0.9050 | 90.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.56% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.66% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.22% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.67% | 94.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.03% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25179732 |
| LOTUS | LTS0159056 |
| wikiData | Q105139310 |