24-Epi-cyclocitrinol
| Internal ID | b5c0d941-7d67-4604-843f-ac83f6b105ce |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (2R,5S,9R,13S,15S)-6-[(E,5S)-2,5-dihydroxyhex-3-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one |
| SMILES (Canonical) | CC(C=CC(C)(C1CCC2C1(CCC3C2=CC(=O)C4CC(CC=C3C4)O)C)O)O |
| SMILES (Isomeric) | C[C@@H](/C=C/C(C)(C1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4C[C@H](CC=C3C4)O)C)O)O |
| InChI | InChI=1S/C25H36O4/c1-15(26)8-11-25(3,29)23-7-6-21-20-14-22(28)17-12-16(4-5-18(27)13-17)19(20)9-10-24(21,23)2/h4,8,11,14-15,17-19,21,23,26-27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t15-,17-,18-,19+,21-,23?,24-,25?/m0/s1 |
| InChI Key | QZAMIRPHNVBTIV-FBHGWYSSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5406 | 54.06% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7214 | 72.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5429 | 54.29% |
| BSEP inhibitior | + | 0.8441 | 84.41% |
| P-glycoprotein inhibitior | - | 0.7317 | 73.17% |
| P-glycoprotein substrate | + | 0.5176 | 51.76% |
| CYP3A4 substrate | + | 0.6889 | 68.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.8566 | 85.66% |
| CYP2C9 inhibition | - | 0.7975 | 79.75% |
| CYP2C19 inhibition | - | 0.9036 | 90.36% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.7423 | 74.23% |
| CYP2C8 inhibition | + | 0.4496 | 44.96% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9758 | 97.58% |
| Skin irritation | + | 0.7008 | 70.08% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6422 | 64.22% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6652 | 66.52% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7916 | 79.16% |
| Acute Oral Toxicity (c) | III | 0.5578 | 55.78% |
| Estrogen receptor binding | + | 0.8545 | 85.45% |
| Androgen receptor binding | + | 0.6825 | 68.25% |
| Thyroid receptor binding | + | 0.7476 | 74.76% |
| Glucocorticoid receptor binding | + | 0.8385 | 83.85% |
| Aromatase binding | + | 0.5876 | 58.76% |
| PPAR gamma | + | 0.5550 | 55.50% |
| Honey bee toxicity | - | 0.7205 | 72.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 97.83% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.15% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.68% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.15% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.12% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.90% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.11% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.62% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.55% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.44% | 95.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.66% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.55% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.12% | 85.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.48% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.89% | 89.34% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.82% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.60% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585670 |
| LOTUS | LTS0029857 |
| wikiData | Q77489027 |