Calicoferol G
| Internal ID | 37d47005-ccfd-416f-bcfe-62a53bda4193 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h7,9,11,17,20,23-26,28-29H,6,8,10,12-16H2,1-5H3/t20-,23+,24-,25+,26-,27-/m1/s1 |
| InChI Key | ZPCCPRPWNOOZTC-DKQGWWAXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEMBL516560 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5210 | 52.10% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7254 | 72.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7971 | 79.71% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | + | 0.6096 | 60.96% |
| P-glycoprotein substrate | + | 0.5457 | 54.57% |
| CYP3A4 substrate | + | 0.6997 | 69.97% |
| CYP2C9 substrate | - | 0.5538 | 55.38% |
| CYP2D6 substrate | + | 0.4083 | 40.83% |
| CYP3A4 inhibition | - | 0.6990 | 69.90% |
| CYP2C9 inhibition | - | 0.8569 | 85.69% |
| CYP2C19 inhibition | - | 0.5601 | 56.01% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | + | 0.6514 | 65.14% |
| CYP2C8 inhibition | + | 0.4886 | 48.86% |
| CYP inhibitory promiscuity | + | 0.7392 | 73.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5644 | 56.44% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9731 | 97.31% |
| Skin irritation | - | 0.6134 | 61.34% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8392 | 83.92% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5202 | 52.02% |
| skin sensitisation | - | 0.6174 | 61.74% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9166 | 91.66% |
| Acute Oral Toxicity (c) | III | 0.6071 | 60.71% |
| Estrogen receptor binding | + | 0.8924 | 89.24% |
| Androgen receptor binding | + | 0.8291 | 82.91% |
| Thyroid receptor binding | + | 0.7224 | 72.24% |
| Glucocorticoid receptor binding | + | 0.7789 | 77.89% |
| Aromatase binding | + | 0.7264 | 72.64% |
| PPAR gamma | + | 0.6278 | 62.78% |
| Honey bee toxicity | - | 0.8343 | 83.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 | 99.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.86% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.13% | 89.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.78% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.70% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.34% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.32% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.26% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.93% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.62% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.61% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.77% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.30% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.14% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.41% | 95.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.77% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.46% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.95% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.70% | 95.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.01% | 99.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.29% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 15484380 |
| LOTUS | LTS0232619 |
| wikiData | Q105380836 |