Anthracophyllone
| Internal ID | 8928f7c0-c47c-4ce2-9776-181d95241e2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids |
| IUPAC Name | (1aS,7S,7aS,7bR)-1,1,7,7a-tetramethyl-5,6,7,7b-tetrahydro-1aH-cyclopropa[a]naphthalene-2,4-dione |
| SMILES (Canonical) | CC1CCC(=O)C2=CC(=O)C3C(C12C)C3(C)C |
| SMILES (Isomeric) | C[C@H]1CCC(=O)C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3(C)C |
| InChI | InChI=1S/C15H20O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,12-13H,5-6H2,1-4H3/t8-,12-,13+,15+/m0/s1 |
| InChI Key | GUEXXPFDDWZAAQ-BSFSTRASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 1801750-22-0 |
| orb1683151 |
| CHEBI:222864 |
| HY-N7302 |
| TN3423 |
| AKOS040761359 |
| CS-0113222 |
| (1aS,7S,7aS,7bR)-1,1,7,7a-tetramethyl-5,6,7,7b-tetrahydro-1aH-cyclopropa[a]naphthalene-2,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8222 | 82.22% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6590 | 65.90% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9592 | 95.92% |
| P-glycoprotein inhibitior | - | 0.8794 | 87.94% |
| P-glycoprotein substrate | - | 0.8630 | 86.30% |
| CYP3A4 substrate | + | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 0.8283 | 82.83% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.8180 | 81.80% |
| CYP2C9 inhibition | - | 0.7488 | 74.88% |
| CYP2C19 inhibition | - | 0.5680 | 56.80% |
| CYP2D6 inhibition | - | 0.8757 | 87.57% |
| CYP1A2 inhibition | - | 0.6899 | 68.99% |
| CYP2C8 inhibition | - | 0.9074 | 90.74% |
| CYP inhibitory promiscuity | - | 0.7183 | 71.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5029 | 50.29% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8267 | 82.67% |
| Skin irritation | + | 0.5207 | 52.07% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4486 | 44.86% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.7379 | 73.79% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | + | 0.5295 | 52.95% |
| Androgen receptor binding | - | 0.5670 | 56.70% |
| Thyroid receptor binding | - | 0.6370 | 63.70% |
| Glucocorticoid receptor binding | - | 0.7201 | 72.01% |
| Aromatase binding | - | 0.7243 | 72.43% |
| PPAR gamma | - | 0.7982 | 79.82% |
| Honey bee toxicity | - | 0.8458 | 84.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.19% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.75% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.95% | 85.30% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.99% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.33% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.16% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102442763 |
| LOTUS | LTS0268078 |
| wikiData | Q77571923 |