Dendronesterone A
| Internal ID | 32cdb8b5-dc6a-43ce-a9f5-a58523b2021e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC2C1(CCC3C2CCC4C3(C=CC(=O)C4)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C |
| InChI | InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,13,15,18-20,22-25H,7,9-12,14,16-17H2,1-5H3/b8-6+/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChI Key | NMNGXZAVNGFGJR-BHWJTTKVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((E,2R)-6-methylhept-3-en-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one |
| (5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| RefChem:131842 |
| 771534-36-2 |
| CHEMBL516516 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5264 | 52.64% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4873 | 48.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7844 | 78.44% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8847 | 88.47% |
| P-glycoprotein inhibitior | + | 0.6872 | 68.72% |
| P-glycoprotein substrate | - | 0.6115 | 61.15% |
| CYP3A4 substrate | + | 0.7240 | 72.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.8923 | 89.23% |
| CYP2C19 inhibition | - | 0.7693 | 76.93% |
| CYP2D6 inhibition | - | 0.9717 | 97.17% |
| CYP1A2 inhibition | - | 0.8703 | 87.03% |
| CYP2C8 inhibition | - | 0.7795 | 77.95% |
| CYP inhibitory promiscuity | - | 0.7726 | 77.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6041 | 60.41% |
| Eye corrosion | - | 0.9650 | 96.50% |
| Eye irritation | - | 0.9755 | 97.55% |
| Skin irritation | + | 0.5906 | 59.06% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4363 | 43.63% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5411 | 54.11% |
| skin sensitisation | + | 0.8812 | 88.12% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8835 | 88.35% |
| Acute Oral Toxicity (c) | III | 0.7586 | 75.86% |
| Estrogen receptor binding | + | 0.9194 | 91.94% |
| Androgen receptor binding | + | 0.8117 | 81.17% |
| Thyroid receptor binding | + | 0.7286 | 72.86% |
| Glucocorticoid receptor binding | + | 0.8128 | 81.28% |
| Aromatase binding | - | 0.4837 | 48.37% |
| PPAR gamma | + | 0.5735 | 57.35% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 94.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.37% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.34% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.42% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.58% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.96% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.93% | 95.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.95% | 97.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.89% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.44% | 91.49% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.07% | 98.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.52% | 85.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.48% | 96.77% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.10% | 85.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.00% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.82% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21589755 |
| LOTUS | LTS0213849 |
| wikiData | Q105181875 |