24-Hydroxy-5,10,13,18-tetramethyl-9-propan-2-yl-20,23-dioxaheptacyclo[19.3.1.01,17.02,14.05,13.06,10.018,22]pentacos-2-en-19-one
| Internal ID | 0c7dd9f8-ff6a-4ea3-be8f-a5b773633761 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Delta-5-steroids |
| IUPAC Name | 24-hydroxy-5,10,13,18-tetramethyl-9-propan-2-yl-20,23-dioxaheptacyclo[19.3.1.01,17.02,14.05,13.06,10.018,22]pentacos-2-en-19-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O4/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6)23-20(33-24(29)31)15-30(22,25(32)34-23)19(18)11-12-28(21,27)5/h11,16-18,20-23,25,32H,7-10,12-15H2,1-6H3 |
| InChI Key | QZOSKMSFHAYNQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 24-Hydroxy-5,10,13,18-tetramethyl-9-propan-2-yl-20,23-dioxaheptacyclo[19.3.1.01,17.02,14.05,13.06,10.018,22]pentacos-2-en-19-one](https://plantaedb.com/storage/docs/compounds/2023/11/834f8c70-8671-11ee-a766-e9a28a47f395.jpg "2D Structure of 24-Hydroxy-5,10,13,18-tetramethyl-9-propan-2-yl-20,23-dioxaheptacyclo[19.3.1.01,17.02,14.05,13.06,10.018,22]pentacos-2-en-19-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.6251 | 62.51% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8184 | 81.84% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8841 | 88.41% |
| OATP1B3 inhibitior | + | 0.7986 | 79.86% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | + | 0.5759 | 57.59% |
| P-glycoprotein inhibitior | - | 0.5583 | 55.83% |
| P-glycoprotein substrate | - | 0.5503 | 55.03% |
| CYP3A4 substrate | + | 0.6706 | 67.06% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.8636 | 86.36% |
| CYP2C9 inhibition | - | 0.8319 | 83.19% |
| CYP2C19 inhibition | - | 0.8362 | 83.62% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.5941 | 59.41% |
| CYP2C8 inhibition | - | 0.6881 | 68.81% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5033 | 50.33% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9532 | 95.32% |
| Skin irritation | + | 0.5430 | 54.30% |
| Skin corrosion | - | 0.9056 | 90.56% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3650 | 36.50% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7961 | 79.61% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7106 | 71.06% |
| Acute Oral Toxicity (c) | III | 0.4799 | 47.99% |
| Estrogen receptor binding | + | 0.7447 | 74.47% |
| Androgen receptor binding | + | 0.7418 | 74.18% |
| Thyroid receptor binding | + | 0.6135 | 61.35% |
| Glucocorticoid receptor binding | + | 0.7963 | 79.63% |
| Aromatase binding | + | 0.6973 | 69.73% |
| PPAR gamma | + | 0.5523 | 55.23% |
| Honey bee toxicity | - | 0.7803 | 78.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.54% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.15% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.68% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.52% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.09% | 83.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.69% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.27% | 96.43% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.22% | 92.51% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.98% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.08% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.60% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.12% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.05% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.14% | 99.23% |
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 | 162870187 |
| LOTUS | LTS0002004 |
| wikiData | Q104196389 |