Saponaceolide F
| Internal ID | 173bac74-c06a-4135-8797-e5dd8778b777 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (3Z,4R)-4-hydroxy-3-[2-[(1S,3S)-3-[(2Z)-2-[(1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O7/c1-19-7-9-21(26(2,3)23(19)12-11-22-24(31)18-34-25(22)32)10-8-20-13-14-30(35-17-20)28(6)15-16-29(33,37-30)27(4,5)36-28/h8,11,21,23-24,31,33H,1,7,9-10,12-18H2,2-6H3/b20-8-,22-11-/t21-,23-,24-,28-,29-,30-/m0/s1 |
| InChI Key | VNSBDFFVDBCTKZ-AXFWPTCLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (3Z,4R)-4-hydroxy-3-(2-((1S,3S)-3-((2Z)-2-((1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro(2,5-dioxabicyclo(2.2.2)octane-3,6'-oxane)-3'-ylidene)ethyl)-2,2-dimethyl-6-methylidenecyclohexyl)ethylidene)oxolan-2-one |
| (3Z,4R)-4-hydroxy-3-[2-[(1S,3S)-3-[(2Z)-2-[(1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one |
| RefChem:181245 |
| 500307-46-0 |
| CHEBI:215861 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9218 | 92.18% |
| Caco-2 | - | 0.7177 | 71.77% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8126 | 81.26% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.8759 | 87.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8883 | 88.83% |
| P-glycoprotein inhibitior | + | 0.6915 | 69.15% |
| P-glycoprotein substrate | + | 0.5578 | 55.78% |
| CYP3A4 substrate | + | 0.7072 | 70.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.9060 | 90.60% |
| CYP2C8 inhibition | + | 0.6068 | 60.68% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5251 | 52.51% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | + | 0.5471 | 54.71% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4518 | 45.18% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5562 | 55.62% |
| Acute Oral Toxicity (c) | I | 0.4408 | 44.08% |
| Estrogen receptor binding | + | 0.7368 | 73.68% |
| Androgen receptor binding | + | 0.6944 | 69.44% |
| Thyroid receptor binding | + | 0.6484 | 64.84% |
| Glucocorticoid receptor binding | + | 0.7358 | 73.58% |
| Aromatase binding | + | 0.7141 | 71.41% |
| PPAR gamma | + | 0.5748 | 57.48% |
| Honey bee toxicity | - | 0.7361 | 73.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 97.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.91% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.63% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.69% | 91.49% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.30% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.88% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.84% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.28% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.15% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.26% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101206901 |
| LOTUS | LTS0233632 |
| wikiData | Q77563459 |