Ceratopicanol
| Internal ID | 60d62be5-2b99-4527-ba06-246308b0a82e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | (1R,3aR,3bS,6aS,7aS)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-1-ol |
| SMILES (Canonical) | CC1(CC2CC3(C(CCC3(C2C1)C)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@]1(C[C@H]3[C@@H]2CC(C3)(C)C)C)O |
| InChI | InChI=1S/C15H26O/c1-13(2)7-10-8-15(4)12(16)5-6-14(15,3)11(10)9-13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m0/s1 |
| InChI Key | MIUZCESAFHFHFT-CWFCOSEVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,3aR,3bS,6aS,7aS)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5793 | 57.93% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8296 | 82.96% |
| P-glycoprotein inhibitior | - | 0.9417 | 94.17% |
| P-glycoprotein substrate | - | 0.9261 | 92.61% |
| CYP3A4 substrate | + | 0.5197 | 51.97% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.9421 | 94.21% |
| CYP2C9 inhibition | - | 0.7866 | 78.66% |
| CYP2C19 inhibition | - | 0.8807 | 88.07% |
| CYP2D6 inhibition | - | 0.9711 | 97.11% |
| CYP1A2 inhibition | - | 0.5564 | 55.64% |
| CYP2C8 inhibition | - | 0.8545 | 85.45% |
| CYP inhibitory promiscuity | - | 0.9587 | 95.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6500 | 65.00% |
| Eye corrosion | - | 0.9243 | 92.43% |
| Eye irritation | + | 0.5895 | 58.95% |
| Skin irritation | + | 0.8037 | 80.37% |
| Skin corrosion | - | 0.8701 | 87.01% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6676 | 66.76% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5913 | 59.13% |
| skin sensitisation | + | 0.6784 | 67.84% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4618 | 46.18% |
| Acute Oral Toxicity (c) | III | 0.7612 | 76.12% |
| Estrogen receptor binding | - | 0.5399 | 53.99% |
| Androgen receptor binding | + | 0.5209 | 52.09% |
| Thyroid receptor binding | - | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | - | 0.5582 | 55.82% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | - | 0.8319 | 83.19% |
| Honey bee toxicity | - | 0.8804 | 88.04% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8574 | 85.74% |
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 | 95.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.04% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 92.28% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.56% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.48% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.54% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.80% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.77% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.13% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.04% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.87% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.18% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.35% | 96.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.49% | 82.69% |
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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| There are no matching plants. |
| PubChem | 11831043 |
| LOTUS | LTS0197461 |
| wikiData | Q103787625 |