(3S,9R,10R,13R,17R)-17-[(2R,3Z,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 431256a5-56cc-4a99-8aa7-c56c41817fb7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,9R,10R,13R,17R)-17-[(2R,3Z,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C=CC(C)C1CC=C2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(=C)C |
| SMILES (Isomeric) | CC[C@@H](/C=C\[C@@H](C)[C@H]1CC=C2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C |
| InChI | InChI=1S/C29H42O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,13,20-21,23,25,27,30H,2,7,12,14-18H2,1,3-6H3/b9-8-/t20-,21+,23+,25-,27+,28+,29-/m1/s1 |
| InChI Key | BGVRLHTZYLTSAD-VVGQEEJNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.56 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,9R,10R,13R,17R)-17-[(2R,3Z,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5255cf10-85ff-11ee-bc7d-ff97dd357293.jpg "2D Structure of (3S,9R,10R,13R,17R)-17-[(2R,3Z,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,9,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5863 | 58.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7318 | 73.18% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8983 | 89.83% |
| P-glycoprotein inhibitior | + | 0.8099 | 80.99% |
| P-glycoprotein substrate | + | 0.6607 | 66.07% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.8557 | 85.57% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.9036 | 90.36% |
| CYP2C8 inhibition | + | 0.4886 | 48.86% |
| CYP inhibitory promiscuity | - | 0.6161 | 61.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5687 | 56.87% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9715 | 97.15% |
| Skin irritation | + | 0.5204 | 52.04% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8674 | 86.74% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5547 | 55.47% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7156 | 71.56% |
| Acute Oral Toxicity (c) | I | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.6982 | 69.82% |
| Androgen receptor binding | + | 0.6556 | 65.56% |
| Thyroid receptor binding | + | 0.6559 | 65.59% |
| Glucocorticoid receptor binding | + | 0.6594 | 65.94% |
| Aromatase binding | + | 0.5598 | 55.98% |
| PPAR gamma | + | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.7915 | 79.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 97.65% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.57% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.45% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.24% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.79% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.76% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.56% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.64% | 99.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.01% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.46% | 89.05% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.73% | 98.35% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.53% | 98.59% |
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 | 162985767 |
| LOTUS | LTS0011522 |
| wikiData | Q104935756 |