(1aR,7R,7aR,7bS)-4-amino-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalene-2,3,5-trione
| Internal ID | ab842b90-5eab-4b06-9e85-15d49fc9d04a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids |
| IUPAC Name | (1aR,7R,7aR,7bS)-4-amino-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalene-2,3,5-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO3/c1-6-5-7(17)10(16)8-11(18)12(19)9-13(14(9,2)3)15(6,8)4/h6,9,13H,5,16H2,1-4H3/t6-,9-,13+,15+/m1/s1 |
| InChI Key | CLFDZWJTRTXHNV-OJZFEWFNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19NO3 |
| Molecular Weight | 261.32 g/mol |
| Exact Mass | 261.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 77.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1aR,7R,7aR,7bS)-4-amino-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalene-2,3,5-trione](https://plantaedb.com/storage/docs/compounds/2023/11/1043e470-8617-11ee-be22-cd537ec48e3e.jpg "2D Structure of (1aR,7R,7aR,7bS)-4-amino-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalene-2,3,5-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5469 | 54.69% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4729 | 47.29% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9248 | 92.48% |
| P-glycoprotein inhibitior | - | 0.8319 | 83.19% |
| P-glycoprotein substrate | - | 0.7265 | 72.65% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | + | 0.6765 | 67.65% |
| CYP2C9 inhibition | - | 0.6531 | 65.31% |
| CYP2C19 inhibition | - | 0.5678 | 56.78% |
| CYP2D6 inhibition | - | 0.8297 | 82.97% |
| CYP1A2 inhibition | - | 0.6424 | 64.24% |
| CYP2C8 inhibition | - | 0.9512 | 95.12% |
| CYP inhibitory promiscuity | + | 0.6096 | 60.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.4891 | 48.91% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.7131 | 71.31% |
| Skin irritation | - | 0.7391 | 73.91% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4950 | 49.50% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5305 | 53.05% |
| skin sensitisation | - | 0.7317 | 73.17% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6415 | 64.15% |
| Acute Oral Toxicity (c) | III | 0.5856 | 58.56% |
| Estrogen receptor binding | + | 0.5770 | 57.70% |
| Androgen receptor binding | + | 0.5735 | 57.35% |
| Thyroid receptor binding | - | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | + | 0.5383 | 53.83% |
| Aromatase binding | - | 0.6563 | 65.63% |
| PPAR gamma | + | 0.5703 | 57.03% |
| Honey bee toxicity | - | 0.7379 | 73.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9333 | 93.33% |
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 | 93.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.57% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.17% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.75% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.72% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163026805 |
| LOTUS | LTS0022767 |
| wikiData | Q104963335 |