9alpha-Hydroxy-13-acetyltricho-2(12),10(11)-diene-3-one
| Internal ID | 64757f7f-b14d-44b9-a6a5-47aea6af41d4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(5R)-5-[(1S,4S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-5-methyl-3-oxocyclopenten-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O4/c1-12(18)21-11-13-9-14(19)10-17(13,4)15(2)5-7-16(3,20)8-6-15/h5,7,9,20H,6,8,10-11H2,1-4H3/t15-,16-,17+/m1/s1 |
| InChI Key | VCGVOHWRPQACBE-ZACQAIPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6769 | 67.69% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9221 | 92.21% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7141 | 71.41% |
| BSEP inhibitior | + | 0.9300 | 93.00% |
| P-glycoprotein inhibitior | - | 0.9068 | 90.68% |
| P-glycoprotein substrate | - | 0.8798 | 87.98% |
| CYP3A4 substrate | + | 0.5831 | 58.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9106 | 91.06% |
| CYP3A4 inhibition | - | 0.9206 | 92.06% |
| CYP2C9 inhibition | - | 0.8734 | 87.34% |
| CYP2C19 inhibition | - | 0.9509 | 95.09% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.9436 | 94.36% |
| CYP2C8 inhibition | - | 0.8506 | 85.06% |
| CYP inhibitory promiscuity | - | 0.9321 | 93.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6417 | 64.17% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.7865 | 78.65% |
| Skin irritation | - | 0.5675 | 56.75% |
| Skin corrosion | - | 0.9810 | 98.10% |
| Ames mutagenesis | - | 0.5824 | 58.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5168 | 51.68% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5897 | 58.97% |
| skin sensitisation | - | 0.8052 | 80.52% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6672 | 66.72% |
| Acute Oral Toxicity (c) | III | 0.5446 | 54.46% |
| Estrogen receptor binding | - | 0.5277 | 52.77% |
| Androgen receptor binding | + | 0.5763 | 57.63% |
| Thyroid receptor binding | + | 0.5563 | 55.63% |
| Glucocorticoid receptor binding | + | 0.6239 | 62.39% |
| Aromatase binding | - | 0.5240 | 52.40% |
| PPAR gamma | - | 0.5862 | 58.62% |
| Honey bee toxicity | - | 0.7969 | 79.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 96.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.04% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.91% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.18% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.11% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.05% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.99% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.10% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585341 |
| LOTUS | LTS0030799 |
| wikiData | Q77420432 |