rhabdastrellin B
| Internal ID | fa40393b-e1ab-4d75-a6ad-c553634cb817 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3Z,3aS,5aR,6S,7S,9aR,9bS)-3-[(3E,5E,7E)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one |
| SMILES (Canonical) | CC(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)CO)O)C)C)C)C=CC(C(C)(C)O)O |
| SMILES (Isomeric) | C/C(=C\C=C\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)/C=C/C(C(C)(C)O)O |
| InChI | InChI=1S/C30H46O5/c1-19(11-12-24(33)27(3,4)35)9-8-10-20(2)26-21(32)17-23-28(5)16-14-25(34)30(7,18-31)22(28)13-15-29(23,26)6/h8-12,22-25,31,33-35H,13-18H2,1-7H3/b10-8+,12-11+,19-9+,26-20+/t22-,23+,24?,25+,28+,29+,30-/m1/s1 |
| InChI Key | WKAINZFICWJPQH-WFZSEPIISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL482626 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.7045 | 70.45% |
| Blood Brain Barrier | + | 0.7491 | 74.91% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7794 | 77.94% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8597 | 85.97% |
| OATP1B3 inhibitior | + | 0.8701 | 87.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6335 | 63.35% |
| BSEP inhibitior | + | 0.9807 | 98.07% |
| P-glycoprotein inhibitior | + | 0.6414 | 64.14% |
| P-glycoprotein substrate | - | 0.5511 | 55.11% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8984 | 89.84% |
| CYP3A4 inhibition | - | 0.9129 | 91.29% |
| CYP2C9 inhibition | - | 0.7887 | 78.87% |
| CYP2C19 inhibition | - | 0.8901 | 89.01% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.9023 | 90.23% |
| CYP2C8 inhibition | - | 0.6184 | 61.84% |
| CYP inhibitory promiscuity | - | 0.9170 | 91.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7211 | 72.11% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9318 | 93.18% |
| Skin irritation | + | 0.5253 | 52.53% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7640 | 76.40% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6914 | 69.14% |
| skin sensitisation | - | 0.8595 | 85.95% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4740 | 47.40% |
| Acute Oral Toxicity (c) | III | 0.6681 | 66.81% |
| Estrogen receptor binding | + | 0.7672 | 76.72% |
| Androgen receptor binding | + | 0.6206 | 62.06% |
| Thyroid receptor binding | + | 0.7029 | 70.29% |
| Glucocorticoid receptor binding | + | 0.6625 | 66.25% |
| Aromatase binding | + | 0.7319 | 73.19% |
| PPAR gamma | + | 0.6506 | 65.06% |
| Honey bee toxicity | - | 0.7173 | 71.73% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 93.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.08% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.98% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.30% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.75% | 83.82% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.20% | 87.16% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.14% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.64% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.92% | 93.31% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.77% | 89.34% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.95% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.56% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.34% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.15% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.74% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.42% | 93.04% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.88% | 91.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.47% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25137303 |
| LOTUS | LTS0207684 |
| wikiData | Q105307168 |