(1S,6R,7R,10S)-aspergilloid D
| Internal ID | 4af02dc9-3d5e-4329-8438-8b29963bf1df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,4aR,8aS)-4-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1,6-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-8(2)10-5-6-12(15(18)19)11-4-3-9(14(16)17)7-13(10)11/h7-8,10-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t10-,11-,12+,13-/m1/s1 |
| InChI Key | ZOKQSCUWIKMMTB-FVCCEPFGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1S,6R,7R,10S)-aspergilloid D |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.5718 | 57.18% |
| Blood Brain Barrier | - | 0.5395 | 53.95% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8193 | 81.93% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | - | 0.2160 | 21.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | - | 0.9507 | 95.07% |
| P-glycoprotein substrate | - | 0.8666 | 86.66% |
| CYP3A4 substrate | - | 0.5520 | 55.20% |
| CYP2C9 substrate | - | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.9140 | 91.40% |
| CYP3A4 inhibition | - | 0.9139 | 91.39% |
| CYP2C9 inhibition | - | 0.8500 | 85.00% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.7965 | 79.65% |
| CYP2C8 inhibition | - | 0.9474 | 94.74% |
| CYP inhibitory promiscuity | - | 0.9027 | 90.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6975 | 69.75% |
| Eye corrosion | - | 0.9529 | 95.29% |
| Eye irritation | - | 0.6677 | 66.77% |
| Skin irritation | - | 0.7831 | 78.31% |
| Skin corrosion | - | 0.9772 | 97.72% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6515 | 65.15% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.7805 | 78.05% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5729 | 57.29% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7942 | 79.42% |
| Acute Oral Toxicity (c) | III | 0.6474 | 64.74% |
| Estrogen receptor binding | - | 0.6959 | 69.59% |
| Androgen receptor binding | + | 0.6787 | 67.87% |
| Thyroid receptor binding | - | 0.6418 | 64.18% |
| Glucocorticoid receptor binding | - | 0.5589 | 55.89% |
| Aromatase binding | - | 0.8917 | 89.17% |
| PPAR gamma | - | 0.7541 | 75.41% |
| Honey bee toxicity | - | 0.9220 | 92.20% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.52% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.45% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.55% | 97.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.33% | 97.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.18% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720924 |
| LOTUS | LTS0244254 |
| wikiData | Q105380556 |