2(S)-hydroxyalbicanol 11-acetate
| Internal ID | b9d74063-d310-4550-a517-dc8a5f8354b4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | [(1S,4aS,7S,8aS)-7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O3/c1-11-6-7-15-16(3,4)8-13(19)9-17(15,5)14(11)10-20-12(2)18/h13-15,19H,1,6-10H2,2-5H3/t13-,14-,15-,17+/m0/s1 |
| InChI Key | IPVLWMYVEOQNBP-QBYUYEEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7206 | 72.06% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8247 | 82.47% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8126 | 81.26% |
| P-glycoprotein inhibitior | - | 0.8328 | 83.28% |
| P-glycoprotein substrate | - | 0.8799 | 87.99% |
| CYP3A4 substrate | + | 0.6130 | 61.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7074 | 70.74% |
| CYP2C9 inhibition | - | 0.7685 | 76.85% |
| CYP2C19 inhibition | - | 0.7632 | 76.32% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8711 | 87.11% |
| CYP2C8 inhibition | - | 0.7264 | 72.64% |
| CYP inhibitory promiscuity | - | 0.8894 | 88.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.6161 | 61.61% |
| Skin irritation | - | 0.5697 | 56.97% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5947 | 59.47% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7425 | 74.25% |
| skin sensitisation | - | 0.5451 | 54.51% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6460 | 64.60% |
| Acute Oral Toxicity (c) | III | 0.7545 | 75.45% |
| Estrogen receptor binding | + | 0.6202 | 62.02% |
| Androgen receptor binding | + | 0.5554 | 55.54% |
| Thyroid receptor binding | + | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | + | 0.7025 | 70.25% |
| Aromatase binding | - | 0.5084 | 50.84% |
| PPAR gamma | - | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.8541 | 85.41% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.18% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.33% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.81% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.50% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.90% | 98.95% |
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 | 102103748 |
| LOTUS | LTS0151513 |
| wikiData | Q75068122 |