Repraesentin A
| Internal ID | 5fe274c6-6b8e-47e2-8336-466608c16747 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | [(4aR,6S,7aS,7bR)-3,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-6-yl]methanol |
| SMILES (Canonical) | CC1=C2CCC2(C3CC(CC3C1)(C)CO)C |
| SMILES (Isomeric) | CC1=C2CC[C@@]2([C@H]3C[C@@](C[C@H]3C1)(C)CO)C |
| InChI | InChI=1S/C15H24O/c1-10-6-11-7-14(2,9-16)8-13(11)15(3)5-4-12(10)15/h11,13,16H,4-9H2,1-3H3/t11-,13+,14+,15+/m1/s1 |
| InChI Key | CEHAGMRKIZPEMS-UNQGMJICSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8964 | 89.64% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7689 | 76.89% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.9039 | 90.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7298 | 72.98% |
| P-glycoprotein inhibitior | - | 0.9466 | 94.66% |
| P-glycoprotein substrate | - | 0.8981 | 89.81% |
| CYP3A4 substrate | + | 0.5579 | 55.79% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.7230 | 72.30% |
| CYP2C9 inhibition | - | 0.6275 | 62.75% |
| CYP2C19 inhibition | - | 0.7225 | 72.25% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | - | 0.7934 | 79.34% |
| CYP2C8 inhibition | - | 0.7637 | 76.37% |
| CYP inhibitory promiscuity | - | 0.7505 | 75.05% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9464 | 94.64% |
| Eye irritation | + | 0.7247 | 72.47% |
| Skin irritation | - | 0.7213 | 72.13% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4478 | 44.78% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6009 | 60.09% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6531 | 65.31% |
| Acute Oral Toxicity (c) | III | 0.6894 | 68.94% |
| Estrogen receptor binding | - | 0.6786 | 67.86% |
| Androgen receptor binding | - | 0.5262 | 52.62% |
| Thyroid receptor binding | + | 0.5204 | 52.04% |
| Glucocorticoid receptor binding | - | 0.6589 | 65.89% |
| Aromatase binding | - | 0.6816 | 68.16% |
| PPAR gamma | - | 0.8099 | 80.99% |
| Honey bee toxicity | - | 0.9021 | 90.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.73% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.81% | 96.61% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.10% | 99.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.25% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.96% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.11% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.72% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.44% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102462118 |
| LOTUS | LTS0240240 |
| wikiData | Q77517333 |