rhabdastrellin D
| Internal ID | 0e487fe7-4387-4436-9ecd-acfccfb7400d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3Z,3aS,5aR,6S,7S,9aR,9bS)-7-hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one |
| SMILES (Canonical) | CC(=CC=CC(C)(C)O)C=CC(=O)C(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)CO)O)C)C)C |
| SMILES (Isomeric) | C/C(=C\C=C\C(C)(C)O)/C=C/C(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@H]([C@]3(C)CO)O)C)C)/C |
| InChI | InChI=1S/C30H44O5/c1-19(9-8-14-27(3,4)35)10-11-21(32)20(2)26-22(33)17-24-28(5)16-13-25(34)30(7,18-31)23(28)12-15-29(24,26)6/h8-11,14,23-25,31,34-35H,12-13,15-18H2,1-7H3/b11-10+,14-8+,19-9+,26-20+/t23-,24+,25+,28+,29+,30-/m1/s1 |
| InChI Key | PLALDLPGLFATBK-MWLRWVFUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL488979 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.6825 | 68.25% |
| Blood Brain Barrier | + | 0.6629 | 66.29% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7859 | 78.59% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | + | 0.9033 | 90.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5426 | 54.26% |
| BSEP inhibitior | + | 0.9925 | 99.25% |
| P-glycoprotein inhibitior | + | 0.7053 | 70.53% |
| P-glycoprotein substrate | - | 0.6126 | 61.26% |
| CYP3A4 substrate | + | 0.7073 | 70.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.8228 | 82.28% |
| CYP2C9 inhibition | - | 0.8083 | 80.83% |
| CYP2C19 inhibition | - | 0.9319 | 93.19% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | - | 0.6065 | 60.65% |
| CYP inhibitory promiscuity | - | 0.8485 | 84.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7137 | 71.37% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | + | 0.5211 | 52.11% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8607 | 86.07% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7217 | 72.17% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5849 | 58.49% |
| Acute Oral Toxicity (c) | III | 0.5497 | 54.97% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.6508 | 65.08% |
| Thyroid receptor binding | + | 0.7098 | 70.98% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | + | 0.7611 | 76.11% |
| PPAR gamma | + | 0.6843 | 68.43% |
| Honey bee toxicity | - | 0.7977 | 79.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 94.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.92% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.05% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.58% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.94% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.67% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.16% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.65% | 98.10% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.45% | 91.07% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.42% | 87.16% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.48% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.27% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.98% | 90.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.10% | 99.35% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.80% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 80.56% | 97.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.51% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25137304 |
| LOTUS | LTS0193345 |
| wikiData | Q105210782 |