Saponaceolide T
| Internal ID | f0063820-16b4-4566-8321-0f9e786d58c9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 3-[(2S)-2-hydroxy-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) | CC1(C(CCC(=C)C1C(C=C2CCOC2=O)O)CC=C3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@](C(O1)(C)C)(O[C@@]23CC/C(=C/C[C@@H]4CCC(=C)[C@@H](C4(C)C)[C@H](C=C5CCOC5=O)O)/CO3)O |
| InChI | InChI=1S/C30H44O7/c1-19-7-9-22(26(2,3)24(19)23(31)17-21-12-16-34-25(21)32)10-8-20-11-13-30(35-18-20)28(6)14-15-29(33,37-30)27(4,5)36-28/h8,17,22-24,31,33H,1,7,9-16,18H2,2-6H3/b20-8-,21-17?/t22-,23-,24+,28-,29-,30-/m0/s1 |
| InChI Key | LASCKJJKAWTGOC-AVTWXNLUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3-[(2S)-2-hydroxy-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 |
| 3-((2S)-2-hydroxy-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:181254 |
| CHEBI:218532 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9218 | 92.18% |
| Caco-2 | - | 0.7503 | 75.03% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8126 | 81.26% |
| OATP2B1 inhibitior | - | 0.5719 | 57.19% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.8759 | 87.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8238 | 82.38% |
| P-glycoprotein inhibitior | + | 0.7042 | 70.42% |
| P-glycoprotein substrate | + | 0.5097 | 50.97% |
| CYP3A4 substrate | + | 0.7021 | 70.21% |
| 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 | + | 0.6017 | 60.17% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5251 | 52.51% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | + | 0.5471 | 54.71% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3836 | 38.36% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6649 | 66.49% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6136 | 61.36% |
| Acute Oral Toxicity (c) | I | 0.4408 | 44.08% |
| Estrogen receptor binding | + | 0.6942 | 69.42% |
| Androgen receptor binding | + | 0.6917 | 69.17% |
| Thyroid receptor binding | + | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.7357 | 73.57% |
| Aromatase binding | + | 0.6887 | 68.87% |
| PPAR gamma | + | 0.5640 | 56.40% |
| Honey bee toxicity | - | 0.7404 | 74.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 | 98.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.82% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.38% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.08% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.95% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.87% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.60% | 83.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.51% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.39% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.25% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.06% | 90.24% |
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 | 146684470 |
| LOTUS | LTS0005789 |
| wikiData | Q105148895 |