Sterpurol A
| Internal ID | 2874deab-0cd9-472d-a2f2-16483a71fb3d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,6R,8R,10R)-10-(hydroxymethyl)-2,6,10-trimethyltricyclo[6.3.0.03,6]undec-1-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-10-12-8-13(2,9-16)6-11(12)7-14(3)4-5-15(10,14)17/h11,16-17H,4-9H2,1-3H3/t11-,13-,14-,15-/m1/s1 |
| InChI Key | SZKPCSUWTGDNTP-NMFUWQPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3S,6R,8R,10R)-10-(hydroxymethyl)-2,6,10-trimethyltricyclo[6.3.0.03,6]undec-1-en-3-ol |
| (3S,6R,8R,10R)-10-(hydroxymethyl)-2,6,10-trimethyltricyclo(6.3.0.03,6)undec-1-en-3-ol |
| RefChem:185717 |
| CHEBI:197681 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8837 | 88.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4892 | 48.92% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 0.9752 | 97.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6385 | 63.85% |
| BSEP inhibitior | - | 0.7217 | 72.17% |
| P-glycoprotein inhibitior | - | 0.9365 | 93.65% |
| P-glycoprotein substrate | - | 0.7510 | 75.10% |
| CYP3A4 substrate | + | 0.5378 | 53.78% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.6942 | 69.42% |
| CYP2C9 inhibition | - | 0.8725 | 87.25% |
| CYP2C19 inhibition | - | 0.8728 | 87.28% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.8161 | 81.61% |
| CYP2C8 inhibition | - | 0.8809 | 88.09% |
| CYP inhibitory promiscuity | - | 0.7555 | 75.55% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5698 | 56.98% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | + | 0.8168 | 81.68% |
| Skin irritation | - | 0.5616 | 56.16% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4886 | 48.86% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | - | 0.7176 | 71.76% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4632 | 46.32% |
| Acute Oral Toxicity (c) | III | 0.7944 | 79.44% |
| Estrogen receptor binding | - | 0.6606 | 66.06% |
| Androgen receptor binding | + | 0.5849 | 58.49% |
| Thyroid receptor binding | - | 0.6262 | 62.62% |
| Glucocorticoid receptor binding | - | 0.5844 | 58.44% |
| Aromatase binding | - | 0.6688 | 66.88% |
| PPAR gamma | - | 0.8001 | 80.01% |
| Honey bee toxicity | - | 0.9369 | 93.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9229 | 92.29% |
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 | 95.04% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.33% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.21% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.64% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.16% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.92% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.32% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.67% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.54% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101560074 |
| LOTUS | LTS0220231 |
| wikiData | Q75053296 |