17-(5,6-dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-2,3,4,11,12,14,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,15-dione
| Internal ID | 1301dcb2-8fb5-4d5e-ae13-a3aaedee2c8a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-2,3,4,11,12,14,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,15-dione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CC(=O)C2C1(CCC3=C2C(=O)C=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CC(=O)C2C1(CCC3=C2C(=O)C=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)22-15-24(31)26-25-21(10-12-28(22,26)6)27(5)11-9-20(29)13-19(27)14-23(25)30/h7-8,14,16-18,20,22,26,29H,9-13,15H2,1-6H3 |
| InChI Key | HSRKDEUTHACTMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O3 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-2,3,4,11,12,14,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3e53f040-870f-11ee-af97-857a5bfca42f.jpg "2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-2,3,4,11,12,14,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6441 | 64.41% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8620 | 86.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8053 | 80.53% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | + | 0.7142 | 71.42% |
| P-glycoprotein substrate | - | 0.5935 | 59.35% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8458 | 84.58% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.9294 | 92.94% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.9743 | 97.43% |
| CYP2C8 inhibition | - | 0.6978 | 69.78% |
| CYP inhibitory promiscuity | - | 0.9181 | 91.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5164 | 51.64% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9532 | 95.32% |
| Skin irritation | + | 0.6460 | 64.60% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4270 | 42.70% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6416 | 64.16% |
| Acute Oral Toxicity (c) | III | 0.4679 | 46.79% |
| Estrogen receptor binding | + | 0.7767 | 77.67% |
| Androgen receptor binding | + | 0.7442 | 74.42% |
| Thyroid receptor binding | + | 0.6030 | 60.30% |
| Glucocorticoid receptor binding | + | 0.7923 | 79.23% |
| Aromatase binding | - | 0.5487 | 54.87% |
| PPAR gamma | + | 0.6510 | 65.10% |
| Honey bee toxicity | - | 0.7334 | 73.34% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.37% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.00% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.94% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.81% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.96% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.33% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.70% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.36% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.42% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.84% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.79% | 93.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.44% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162873794 |
| LOTUS | LTS0251047 |
| wikiData | Q104168353 |