Pestalustaine A
| Internal ID | fe81837b-68e2-4d4c-a434-45fcca218461 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1R,2R,3R,6S,8S,9S)-2,9-bis(hydroxymethyl)-6,9-dimethyltricyclo[4.4.1.02,8]undec-4-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-13-4-3-12(18)15(9-17)10(5-13)6-14(2,8-16)11(15)7-13/h3-4,10-12,16-18H,5-9H2,1-2H3/t10-,11+,12-,13+,14-,15-/m1/s1 |
| InChI Key | DIUIQBFYLNYRSD-ARSDKDGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1R,2R,3R,6S,8S,9S)-2,9-bis(hydroxymethyl)-6,9-dimethyltricyclo[4.4.1.02,8]undec-4-en-3-ol |
| (1R,2R,3R,6S,8S,9S)-2,9-bis(hydroxymethyl)-6,9-dimethyltricyclo(4.4.1.02,8)undec-4-en-3-ol |
| RefChem:172086 |
| CHEBI:217875 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.5931 | 59.31% |
| Blood Brain Barrier | + | 0.7635 | 76.35% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5799 | 57.99% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9247 | 92.47% |
| BSEP inhibitior | - | 0.8824 | 88.24% |
| P-glycoprotein inhibitior | - | 0.9602 | 96.02% |
| P-glycoprotein substrate | - | 0.8175 | 81.75% |
| CYP3A4 substrate | + | 0.5216 | 52.16% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.7591 | 75.91% |
| CYP3A4 inhibition | - | 0.9119 | 91.19% |
| CYP2C9 inhibition | - | 0.7649 | 76.49% |
| CYP2C19 inhibition | - | 0.7351 | 73.51% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.7017 | 70.17% |
| CYP2C8 inhibition | - | 0.8792 | 87.92% |
| CYP inhibitory promiscuity | - | 0.7887 | 78.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6534 | 65.34% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.7595 | 75.95% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.6764 | 67.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4849 | 48.49% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.7836 | 78.36% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5227 | 52.27% |
| Acute Oral Toxicity (c) | III | 0.6031 | 60.31% |
| Estrogen receptor binding | - | 0.5935 | 59.35% |
| Androgen receptor binding | - | 0.5757 | 57.57% |
| Thyroid receptor binding | - | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | - | 0.6387 | 63.87% |
| Aromatase binding | - | 0.6672 | 66.72% |
| PPAR gamma | - | 0.7581 | 75.81% |
| Honey bee toxicity | - | 0.8731 | 87.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.60% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.33% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.88% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.57% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591245 |
| LOTUS | LTS0251025 |
| wikiData | Q104981686 |