Inonotsulide B
| Internal ID | 2dedf3c6-caf0-4000-abb9-577c1cc02514 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,6R)-3-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(2-hydroxypropan-2-yl)oxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-11-24(27(3,4)33)34-25(18)32/h9,13,18-19,22-24,31,33H,8,10-12,14-17H2,1-7H3/t18-,19-,22?,23+,24-,28-,29-,30+/m1/s1 |
| InChI Key | XQNCFMBNMADTHB-AJIBSGPHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:200054 |
| (3R,6R)-3-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(2-hydroxypropan-2-yl)oxan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.6455 | 64.55% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8285 | 82.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein inhibitior | - | 0.4329 | 43.29% |
| P-glycoprotein substrate | - | 0.6934 | 69.34% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.7868 | 78.68% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.8910 | 89.10% |
| CYP2D6 inhibition | - | 0.9390 | 93.90% |
| CYP1A2 inhibition | - | 0.8508 | 85.08% |
| CYP2C8 inhibition | + | 0.5555 | 55.55% |
| CYP inhibitory promiscuity | - | 0.9101 | 91.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | + | 0.5887 | 58.87% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3769 | 37.69% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5392 | 53.92% |
| skin sensitisation | - | 0.7756 | 77.56% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6887 | 68.87% |
| Acute Oral Toxicity (c) | III | 0.4952 | 49.52% |
| Estrogen receptor binding | + | 0.8056 | 80.56% |
| Androgen receptor binding | + | 0.7397 | 73.97% |
| Thyroid receptor binding | + | 0.7325 | 73.25% |
| Glucocorticoid receptor binding | + | 0.8068 | 80.68% |
| Aromatase binding | + | 0.6770 | 67.70% |
| PPAR gamma | + | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5711 | 57.11% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.40% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.01% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.57% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.83% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.84% | 94.45% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.36% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.29% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.26% | 90.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.22% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.60% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.38% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.85% | 90.08% |
| CHEMBL5028 | O14672 | ADAM10 | 80.40% | 97.50% |
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 | 139583900 |
| LOTUS | LTS0191190 |
| wikiData | Q75069009 |