(6R,16S,18R,21R)-18,21-Dihydroxy-16,18-D
| Internal ID | 53566a97-3dfb-46f9-b0e3-1891ccfacc2c |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,2R,3Z,5R,7S,9Z,11R,13R,14S,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-6,12,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16-18,20-23,30,34H,9,15H2,1-4H3,(H,29,33)/b12-8-,14-13-/t16-,17+,18+,20-,21-,22+,23-,27+,28+/m0/s1 |
| InChI Key | FAWYVFPVBYQAHD-NJEBVTKOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H35NO5 |
| Molecular Weight | 465.60 g/mol |
| Exact Mass | 465.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | - | 0.7264 | 72.64% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.6091 | 60.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9200 | 92.00% |
| P-glycoprotein inhibitior | - | 0.8417 | 84.17% |
| P-glycoprotein substrate | + | 0.5738 | 57.38% |
| CYP3A4 substrate | + | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.8861 | 88.61% |
| CYP2C9 inhibition | - | 0.7611 | 76.11% |
| CYP2C19 inhibition | - | 0.8220 | 82.20% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.8912 | 89.12% |
| CYP2C8 inhibition | + | 0.4839 | 48.39% |
| CYP inhibitory promiscuity | + | 0.6298 | 62.98% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4003 | 40.03% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4946 | 49.46% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5767 | 57.67% |
| skin sensitisation | - | 0.8585 | 85.85% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5795 | 57.95% |
| Acute Oral Toxicity (c) | I | 0.3527 | 35.27% |
| Estrogen receptor binding | + | 0.6604 | 66.04% |
| Androgen receptor binding | + | 0.6775 | 67.75% |
| Thyroid receptor binding | + | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | + | 0.7858 | 78.58% |
| Aromatase binding | + | 0.5978 | 59.78% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.7770 | 77.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8178 | 81.78% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.57% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.94% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.87% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.82% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.69% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.44% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.79% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583297 |
| LOTUS | LTS0179008 |
| wikiData | Q75058806 |