Oncostemonol G
| Internal ID | d50c0791-0e81-4726-8731-d9c7d48ef612 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 5-[(Z)-20-(3,5-dihydroxyphenyl)icos-10-enyl]benzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O4/c33-29-21-27(22-30(34)25-29)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-28-23-31(35)26-32(36)24-28/h1-2,21-26,33-36H,3-20H2/b2-1- |
| InChI Key | VCUZIGUMUKBBSU-UPHRSURJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O4 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 9.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 20 |
| 5-[(Z)-20-(3,5-dihydroxyphenyl)icos-10-enyl]benzene-1,3-diol |
| 5-((Z)-20-(3,5-dihydroxyphenyl)icos-10-enyl)benzene-1,3-diol |
| RefChem:168254 |
| 474955-83-4 |
| CHEMBL465258 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9128 | 91.28% |
| Caco-2 | - | 0.8105 | 81.05% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7736 | 77.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7838 | 78.38% |
| BSEP inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | - | 0.9393 | 93.93% |
| CYP3A4 substrate | - | 0.6149 | 61.49% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | + | 0.3954 | 39.54% |
| CYP3A4 inhibition | + | 0.9099 | 90.99% |
| CYP2C9 inhibition | + | 0.7071 | 70.71% |
| CYP2C19 inhibition | + | 0.6840 | 68.40% |
| CYP2D6 inhibition | - | 0.8405 | 84.05% |
| CYP1A2 inhibition | + | 0.6901 | 69.01% |
| CYP2C8 inhibition | - | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | + | 0.8304 | 83.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7562 | 75.62% |
| Carcinogenicity (trinary) | Non-required | 0.6300 | 63.00% |
| Eye corrosion | - | 0.9693 | 96.93% |
| Eye irritation | - | 0.6026 | 60.26% |
| Skin irritation | - | 0.6431 | 64.31% |
| Skin corrosion | - | 0.8990 | 89.90% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8294 | 82.94% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7217 | 72.17% |
| skin sensitisation | - | 0.6087 | 60.87% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5830 | 58.30% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7432 | 74.32% |
| Acute Oral Toxicity (c) | III | 0.7875 | 78.75% |
| Estrogen receptor binding | + | 0.7305 | 73.05% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | + | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5753 | 57.53% |
| PPAR gamma | + | 0.6414 | 64.14% |
| Honey bee toxicity | - | 0.9574 | 95.74% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6662 | 66.62% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 95.75% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.56% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.36% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.09% | 83.57% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.44% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.22% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10345751 |
| LOTUS | LTS0138900 |
| wikiData | Q105283975 |