Acremeremophilane A
| Internal ID | 4091b0dc-cbc8-4444-92e3-8198546171fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 2-[(2S,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,9,11-12,16H,1,7H2,2-3H3,(H,18,19)/t9-,11-,12-,15+/m0/s1 |
| InChI Key | PSBUPTRMQGNIJB-AVNXNWIJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL4543561 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.5644 | 56.44% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7529 | 75.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | + | 0.8955 | 89.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9304 | 93.04% |
| BSEP inhibitior | - | 0.8824 | 88.24% |
| P-glycoprotein inhibitior | - | 0.9550 | 95.50% |
| P-glycoprotein substrate | - | 0.7890 | 78.90% |
| CYP3A4 substrate | + | 0.5445 | 54.45% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9093 | 90.93% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8271 | 82.71% |
| CYP2C19 inhibition | - | 0.9016 | 90.16% |
| CYP2D6 inhibition | - | 0.8005 | 80.05% |
| CYP1A2 inhibition | - | 0.7645 | 76.45% |
| CYP2C8 inhibition | - | 0.8984 | 89.84% |
| CYP inhibitory promiscuity | - | 0.8036 | 80.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8550 | 85.50% |
| Carcinogenicity (trinary) | Non-required | 0.5509 | 55.09% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | + | 0.5573 | 55.73% |
| Skin corrosion | - | 0.9003 | 90.03% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7434 | 74.34% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6440 | 64.40% |
| skin sensitisation | + | 0.4837 | 48.37% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5623 | 56.23% |
| Acute Oral Toxicity (c) | III | 0.6419 | 64.19% |
| Estrogen receptor binding | + | 0.5671 | 56.71% |
| Androgen receptor binding | + | 0.5559 | 55.59% |
| Thyroid receptor binding | - | 0.6925 | 69.25% |
| Glucocorticoid receptor binding | - | 0.6659 | 66.59% |
| Aromatase binding | - | 0.5816 | 58.16% |
| PPAR gamma | + | 0.5385 | 53.85% |
| Honey bee toxicity | - | 0.8919 | 89.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.40% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.94% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.56% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132520160 |
| LOTUS | LTS0017986 |
| wikiData | Q105214091 |