Erythro-11alpha-hydroxyneocyclocitrinol
| Internal ID | a5ec6ae4-7721-4f5d-9e1b-5bde4a4db87c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (2R,3R,5R,6R,9R,13S,15S)-6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-3,15-dihydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one |
| SMILES (Canonical) | CC(C(C=C(C)C1CCC2C1(CC(C3C2=CC(=O)C4CC(CC=C3C4)O)O)C)O)O |
| SMILES (Isomeric) | CC(C(/C=C(\C)/[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@@H]4C[C@H](CC=C3C4)O)O)C)O)O |
| InChI | InChI=1S/C25H36O5/c1-13(8-21(28)14(2)26)19-6-7-20-18-11-22(29)16-9-15(4-5-17(27)10-16)24(18)23(30)12-25(19,20)3/h4,8,11,14,16-17,19-21,23-24,26-28,30H,5-7,9-10,12H2,1-3H3/b13-8+/t14?,16-,17-,19+,20-,21?,23+,24+,25+/m0/s1 |
| InChI Key | UCXIVCGQGYMRDA-CTDJYQMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.6176 | 61.76% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6884 | 68.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9799 | 97.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6922 | 69.22% |
| P-glycoprotein inhibitior | - | 0.7587 | 75.87% |
| P-glycoprotein substrate | + | 0.5866 | 58.66% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.8933 | 89.33% |
| CYP2C9 inhibition | - | 0.7683 | 76.83% |
| CYP2C19 inhibition | - | 0.8286 | 82.86% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.6767 | 67.67% |
| CYP2C8 inhibition | - | 0.5955 | 59.55% |
| CYP inhibitory promiscuity | - | 0.9544 | 95.44% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5981 | 59.81% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | + | 0.6995 | 69.95% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.7136 | 71.36% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6994 | 69.94% |
| Acute Oral Toxicity (c) | III | 0.5375 | 53.75% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.6683 | 66.83% |
| Thyroid receptor binding | + | 0.6615 | 66.15% |
| Glucocorticoid receptor binding | + | 0.7525 | 75.25% |
| Aromatase binding | - | 0.5467 | 54.67% |
| PPAR gamma | - | 0.4866 | 48.66% |
| Honey bee toxicity | - | 0.7250 | 72.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.24% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.16% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.06% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.74% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.03% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.61% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.37% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.30% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.95% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.68% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.71% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.01% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.62% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.55% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.12% | 85.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.63% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.57% | 92.86% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.37% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584002 |
| LOTUS | LTS0237702 |
| wikiData | Q77278381 |