Penicillisterol
| Internal ID | 9b8ca0c0-4cd7-4883-b815-15fbb8908958 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,6S,7R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,6,7-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CC(=O)C2C1(CCC3=C2C(C(C4(C3(CCC(C4)O)C)O)O)O)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC(=O)[C@H]2[C@@]1(CCC3=C2[C@H]([C@@H]([C@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C |
| InChI | InChI=1S/C28H44O5/c1-15(2)16(3)7-8-17(4)20-13-21(30)23-22-19(10-11-26(20,23)5)27(6)12-9-18(29)14-28(27,33)25(32)24(22)31/h7-8,15-18,20,23-25,29,31-33H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,20+,23+,24+,25-,26+,27+,28+/m0/s1 |
| InChI Key | AEPBPCUNWNUUEC-MYCNGJHXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.5991 | 59.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7699 | 76.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.8566 | 85.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.7126 | 71.26% |
| P-glycoprotein inhibitior | - | 0.6392 | 63.92% |
| P-glycoprotein substrate | - | 0.5503 | 55.03% |
| CYP3A4 substrate | + | 0.6745 | 67.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.8940 | 89.40% |
| CYP2C9 inhibition | - | 0.8193 | 81.93% |
| CYP2C19 inhibition | - | 0.7970 | 79.70% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.8555 | 85.55% |
| CYP2C8 inhibition | - | 0.6994 | 69.94% |
| CYP inhibitory promiscuity | - | 0.9237 | 92.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | + | 0.6227 | 62.27% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3611 | 36.11% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.7435 | 74.35% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5923 | 59.23% |
| Acute Oral Toxicity (c) | I | 0.5776 | 57.76% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.7474 | 74.74% |
| Thyroid receptor binding | + | 0.6242 | 62.42% |
| Glucocorticoid receptor binding | + | 0.7746 | 77.46% |
| Aromatase binding | + | 0.5750 | 57.50% |
| PPAR gamma | + | 0.5374 | 53.74% |
| Honey bee toxicity | - | 0.7561 | 75.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.17% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.29% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.57% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.93% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.72% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.49% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.94% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.85% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.42% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.89% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.59% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.41% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.29% | 95.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.07% | 97.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.97% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.45% | 96.21% |
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 | 102229423 |
| LOTUS | LTS0006512 |
| wikiData | Q75065346 |