Yonarasterol G
| Internal ID | 52a50909-63ff-4925-a6b6-e30f7a30bdf4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (5S,6S,8S,9S,10R,11R,13R,14S,17R)-6-chloro-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43ClO3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-23(29)28(32)13-7-8-24(31)27(28,6)25(19)22(30)15-26(20,21)5/h7-10,16-23,25,30,32H,11-15H2,1-6H3/b10-9+/t17-,18+,19-,20+,21-,22+,23-,25+,26+,27+,28+/m0/s1 |
| InChI Key | JHCXJIRLSJUGJL-GAOAULHNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H43ClO3 |
| Molecular Weight | 463.10 g/mol |
| Exact Mass | 462.2900729 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (5S,6S,8S,9S,10R,11R,13R,14S,17R)-6-chloro-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6506 | 65.06% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7620 | 76.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8823 | 88.23% |
| P-glycoprotein inhibitior | - | 0.4919 | 49.19% |
| P-glycoprotein substrate | - | 0.5224 | 52.24% |
| CYP3A4 substrate | + | 0.7189 | 71.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.8914 | 89.14% |
| CYP2C9 inhibition | - | 0.8046 | 80.46% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.8670 | 86.70% |
| CYP2C8 inhibition | - | 0.6530 | 65.30% |
| CYP inhibitory promiscuity | - | 0.8468 | 84.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8051 | 80.51% |
| Carcinogenicity (trinary) | Non-required | 0.5209 | 52.09% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9652 | 96.52% |
| Skin irritation | + | 0.5362 | 53.62% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.6214 | 62.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3650 | 36.50% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6678 | 66.78% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.3592 | 35.92% |
| Estrogen receptor binding | + | 0.8624 | 86.24% |
| Androgen receptor binding | + | 0.7514 | 75.14% |
| Thyroid receptor binding | + | 0.6952 | 69.52% |
| Glucocorticoid receptor binding | + | 0.7017 | 70.17% |
| Aromatase binding | + | 0.6343 | 63.43% |
| PPAR gamma | + | 0.5604 | 56.04% |
| Honey bee toxicity | - | 0.6489 | 64.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.14% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.47% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.58% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.52% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.42% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.68% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.24% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.02% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.45% | 91.07% |
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 | 21776017 |
| LOTUS | LTS0144681 |
| wikiData | Q105127887 |