(5R,6S,7S,9S,12S,13R,16R,18S)-7-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-12,16,18-triol
| Internal ID | c4cbcf67-aa0a-4595-8593-d95acd85106b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-alpha-hydroxysteroids |
| IUPAC Name | (5R,6S,7S,9S,12S,13R,16R,18S)-7-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-12,16,18-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-16(2)17(3)24(30)20-15-26-12-13-28(32)23(22(26)7-6-21(26)18(20)4)9-11-27(31)14-19(29)8-10-25(27,28)5/h9,11,16-21,24,29-32H,6-8,10,12-15H2,1-5H3/t17-,18+,19+,20-,21+,24-,25+,26-,27+,28-/m0/s1 |
| InChI Key | WEAFTKGZNMAOMY-WZBAEZRNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5R,6S,7S,9S,12S,13R,16R,18S)-7-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-12,16,18-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d199d9a0-82c3-11ee-94e0-39c4ad6ebdf2.jpg "2D Structure of (5R,6S,7S,9S,12S,13R,16R,18S)-7-[(1S,2S)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-12,16,18-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.5143 | 51.43% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5653 | 56.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.8253 | 82.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.6587 | 65.87% |
| P-glycoprotein inhibitior | - | 0.7351 | 73.51% |
| P-glycoprotein substrate | + | 0.5748 | 57.48% |
| CYP3A4 substrate | + | 0.7037 | 70.37% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7802 | 78.02% |
| CYP3A4 inhibition | - | 0.8822 | 88.22% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.8878 | 88.78% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8412 | 84.12% |
| CYP2C8 inhibition | - | 0.6136 | 61.36% |
| CYP inhibitory promiscuity | - | 0.7868 | 78.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | + | 0.5959 | 59.59% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7021 | 70.21% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5411 | 54.11% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5621 | 56.21% |
| skin sensitisation | - | 0.6845 | 68.45% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7151 | 71.51% |
| Acute Oral Toxicity (c) | I | 0.7953 | 79.53% |
| Estrogen receptor binding | + | 0.7865 | 78.65% |
| Androgen receptor binding | + | 0.7170 | 71.70% |
| Thyroid receptor binding | + | 0.6423 | 64.23% |
| Glucocorticoid receptor binding | + | 0.7046 | 70.46% |
| Aromatase binding | + | 0.5854 | 58.54% |
| PPAR gamma | - | 0.6101 | 61.01% |
| Honey bee toxicity | - | 0.7858 | 78.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 96.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.98% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.62% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.62% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.05% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.98% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.16% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.75% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.60% | 92.86% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.19% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.32% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.91% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.32% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.09% | 93.89% |
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 | 162897517 |
| LOTUS | LTS0194364 |
| wikiData | Q105302804 |