Inonotsuoxide B
| Internal ID | 3c3246e2-5143-4fc8-b25d-3a10d6e974bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5S)-5-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,2-dimethyloxolan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O3/c1-18(22-17-25(32)27(4,5)33-22)19-11-15-30(8)21-9-10-23-26(2,3)24(31)13-14-28(23,6)20(21)12-16-29(19,30)7/h18-19,22-25,31-32H,9-17H2,1-8H3/t18-,19+,22-,23-,24-,25-,28+,29+,30-/m0/s1 |
| InChI Key | DEFBHVGGCIFMGI-TUWHUXBLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (3S,5S)-5-((1S)-1-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)ethyl)-2,2-dimethyloxolan-3-ol |
| (3S,5S)-5-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,2-dimethyloxolan-3-ol |
| RefChem:148333 |
| CHEMBL390511 |
| CHEBI:219255 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.5497 | 54.97% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6558 | 65.58% |
| OATP2B1 inhibitior | - | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9751 | 97.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5564 | 55.64% |
| P-glycoprotein inhibitior | - | 0.5892 | 58.92% |
| P-glycoprotein substrate | - | 0.6831 | 68.31% |
| CYP3A4 substrate | + | 0.6544 | 65.44% |
| CYP2C9 substrate | - | 0.6206 | 62.06% |
| CYP2D6 substrate | - | 0.7203 | 72.03% |
| CYP3A4 inhibition | - | 0.7705 | 77.05% |
| CYP2C9 inhibition | - | 0.8346 | 83.46% |
| CYP2C19 inhibition | - | 0.7240 | 72.40% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.6866 | 68.66% |
| CYP2C8 inhibition | + | 0.5323 | 53.23% |
| CYP inhibitory promiscuity | - | 0.7139 | 71.39% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4444 | 44.44% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9418 | 94.18% |
| Skin irritation | + | 0.5226 | 52.26% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6465 | 64.65% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7308 | 73.08% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5734 | 57.34% |
| Acute Oral Toxicity (c) | I | 0.3566 | 35.66% |
| Estrogen receptor binding | + | 0.7132 | 71.32% |
| Androgen receptor binding | + | 0.7712 | 77.12% |
| Thyroid receptor binding | + | 0.6994 | 69.94% |
| Glucocorticoid receptor binding | + | 0.8427 | 84.27% |
| Aromatase binding | + | 0.7573 | 75.73% |
| PPAR gamma | + | 0.5183 | 51.83% |
| Honey bee toxicity | - | 0.7907 | 79.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.07% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.01% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.63% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.64% | 85.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.36% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.83% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.28% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.60% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.60% | 95.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.54% | 92.78% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.47% | 91.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.46% | 91.49% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.03% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.13% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44422305 |
| LOTUS | LTS0274842 |
| wikiData | Q104977137 |