(1R,2R,5S,6S,9S,11S,14R,15S,18R,19R,23R)-23-(2-ethyl-3-methylbutyl)-9-hydroxy-6-methyl-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-20-one
| Internal ID | ec1d5700-cad9-49f7-b074-ab53da29c3fa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (1R,2R,5S,6S,9S,11S,14R,15S,18R,19R,23R)-23-(2-ethyl-3-methylbutyl)-9-hydroxy-6-methyl-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-20-one |
| SMILES (Canonical) | CCC(CC1C2C3CCC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C(O1)OC2=O)C(C)C |
| SMILES (Isomeric) | CCC(C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)[C@H](O1)OC2=O)C(C)C |
| InChI | InChI=1S/C29H46O4/c1-5-17(16(2)3)14-24-25-23-9-8-22-20-7-6-18-15-19(30)10-12-28(18,4)21(20)11-13-29(22,23)27(32-24)33-26(25)31/h16-25,27,30H,5-15H2,1-4H3/t17?,18-,19-,20+,21-,22-,23+,24+,25+,27+,28-,29+/m0/s1 |
| InChI Key | XHYBMPNUAQFCPC-AGKUGKFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O4 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R,5S,6S,9S,11S,14R,15S,18R,19R,23R)-23-(2-ethyl-3-methylbutyl)-9-hydroxy-6-methyl-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/ce30b200-86d1-11ee-b277-e1000491eb5d.jpg "2D Structure of (1R,2R,5S,6S,9S,11S,14R,15S,18R,19R,23R)-23-(2-ethyl-3-methylbutyl)-9-hydroxy-6-methyl-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-20-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.5866 | 58.66% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6489 | 64.89% |
| OATP2B1 inhibitior | - | 0.5812 | 58.12% |
| OATP1B1 inhibitior | + | 0.7806 | 78.06% |
| OATP1B3 inhibitior | + | 0.8037 | 80.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4901 | 49.01% |
| P-glycoprotein substrate | + | 0.5803 | 58.03% |
| CYP3A4 substrate | + | 0.7152 | 71.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8231 | 82.31% |
| CYP3A4 inhibition | - | 0.8396 | 83.96% |
| CYP2C9 inhibition | - | 0.8500 | 85.00% |
| CYP2C19 inhibition | - | 0.8597 | 85.97% |
| CYP2D6 inhibition | - | 0.9621 | 96.21% |
| CYP1A2 inhibition | - | 0.9146 | 91.46% |
| CYP2C8 inhibition | - | 0.7061 | 70.61% |
| CYP inhibitory promiscuity | - | 0.9657 | 96.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7060 | 70.60% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | - | 0.5986 | 59.86% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6102 | 61.02% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5613 | 56.13% |
| skin sensitisation | - | 0.8278 | 82.78% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5581 | 55.81% |
| Acute Oral Toxicity (c) | III | 0.5227 | 52.27% |
| Estrogen receptor binding | + | 0.7605 | 76.05% |
| Androgen receptor binding | + | 0.8139 | 81.39% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | + | 0.7546 | 75.46% |
| Aromatase binding | + | 0.6731 | 67.31% |
| PPAR gamma | + | 0.6238 | 62.38% |
| Honey bee toxicity | - | 0.7538 | 75.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9351 | 93.51% |
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 | 96.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.09% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.98% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.99% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.08% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.48% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.58% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.74% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.89% | 97.14% |
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 | 139586192 |
| LOTUS | LTS0092798 |
| wikiData | Q77501054 |