(7R,10S)-aspergilloid H
| Internal ID | ec425944-b0b9-4d2f-9bc1-067ae522530f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5S,8R)-4-hydroxy-5-(hydroxymethyl)-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(C2=C1C=C(C=C2O)C(=O)O)CO |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H](C2=C1C=C(C=C2O)C(=O)O)CO |
| InChI | InChI=1S/C15H20O4/c1-8(2)11-4-3-9(7-16)14-12(11)5-10(15(18)19)6-13(14)17/h5-6,8-9,11,16-17H,3-4,7H2,1-2H3,(H,18,19)/t9-,11-/m1/s1 |
| InChI Key | YJDRZMWDCQFTOS-MWLCHTKSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (5S,8R)-4-hydroxy-5-(hydroxymethyl)-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid |
| RefChem:69753 |
| (5S,8R)-4-Hydroxy-5-(hydroxymethyl)-8-(propan-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate |
| CHEMBL4458001 |
| CHEBI:223831 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5374 | 53.74% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9091 | 90.91% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.8672 | 86.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein substrate | - | 0.7214 | 72.14% |
| CYP3A4 substrate | - | 0.5898 | 58.98% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.6667 | 66.67% |
| CYP2C9 inhibition | - | 0.5600 | 56.00% |
| CYP2C19 inhibition | - | 0.5949 | 59.49% |
| CYP2D6 inhibition | - | 0.7909 | 79.09% |
| CYP1A2 inhibition | + | 0.8018 | 80.18% |
| CYP2C8 inhibition | - | 0.9086 | 90.86% |
| CYP inhibitory promiscuity | - | 0.6226 | 62.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7283 | 72.83% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.7847 | 78.47% |
| Skin irritation | - | 0.7912 | 79.12% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7039 | 70.39% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7814 | 78.14% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7763 | 77.63% |
| Acute Oral Toxicity (c) | III | 0.7295 | 72.95% |
| Estrogen receptor binding | - | 0.7184 | 71.84% |
| Androgen receptor binding | + | 0.6816 | 68.16% |
| Thyroid receptor binding | - | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | + | 0.6284 | 62.84% |
| Aromatase binding | - | 0.7998 | 79.98% |
| PPAR gamma | - | 0.6334 | 63.34% |
| Honey bee toxicity | - | 0.9706 | 97.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 96.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.30% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.64% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.35% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.17% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.38% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.34% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.13% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.26% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.44% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720928 |
| LOTUS | LTS0258813 |
| wikiData | Q105349195 |