Suberosenol B Acetate
| Internal ID | 1fc37d82-8e77-46cf-b499-02f1c307c3b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,3R,5S,6S,9S)-9,11,11-trimethyl-2-methylidene-3-tricyclo[4.3.2.01,5]undecanyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-10-6-7-13-14-8-15(19-12(3)18)11(2)17(10,14)9-16(13,4)5/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13-,14-,15+,17+/m0/s1 |
| InChI Key | UZRAQUNNGNYEHD-HKUUDPCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O2 |
| Molecular Weight | 262.40 g/mol |
| Exact Mass | 262.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEMBL470864 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.6707 | 67.07% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6195 | 61.95% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | - | 0.2494 | 24.94% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9342 | 93.42% |
| P-glycoprotein inhibitior | - | 0.7919 | 79.19% |
| P-glycoprotein substrate | - | 0.8255 | 82.55% |
| CYP3A4 substrate | + | 0.6425 | 64.25% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.8674 | 86.74% |
| CYP2C19 inhibition | + | 0.5537 | 55.37% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.7384 | 73.84% |
| CYP2C8 inhibition | - | 0.7767 | 77.67% |
| CYP inhibitory promiscuity | - | 0.8891 | 88.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5066 | 50.66% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.6640 | 66.40% |
| Skin irritation | + | 0.6462 | 64.62% |
| Skin corrosion | - | 0.9801 | 98.01% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6926 | 69.26% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6668 | 66.68% |
| Acute Oral Toxicity (c) | III | 0.7838 | 78.38% |
| Estrogen receptor binding | - | 0.6285 | 62.85% |
| Androgen receptor binding | + | 0.6148 | 61.48% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | + | 0.5712 | 57.12% |
| Aromatase binding | - | 0.5778 | 57.78% |
| PPAR gamma | - | 0.6487 | 64.87% |
| Honey bee toxicity | - | 0.7673 | 76.73% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 96.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.60% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.27% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.40% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9992898 |
| LOTUS | LTS0138858 |
| wikiData | Q105282428 |