Versisponic acid E
| Internal ID | dd726a47-96c8-4681-9fff-babbcb30283f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3S,10S,13R,14R,15R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-15-(2-oxopropyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54O5/c1-21(2)11-10-12-25(31(38)39)28-20-24(19-22(3)36)35(9)27-13-14-29-32(5,6)30(40-23(4)37)16-17-33(29,7)26(27)15-18-34(28,35)8/h11,24-25,28-30H,10,12-20H2,1-9H3,(H,38,39)/t24-,25+,28+,29?,30-,33+,34+,35-/m0/s1 |
| InChI Key | JJEXAJFYYBASLT-XLQPBREISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H54O5 |
| Molecular Weight | 554.80 g/mol |
| Exact Mass | 554.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 8.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEBI:226211 |
| (2R)-2-[(3S,10S,13R,14R,15R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-15-(2-oxopropyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.7442 | 74.42% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8982 | 89.82% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | - | 0.4060 | 40.60% |
| OATP1B3 inhibitior | - | 0.6839 | 68.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9877 | 98.77% |
| P-glycoprotein inhibitior | + | 0.7527 | 75.27% |
| P-glycoprotein substrate | - | 0.6253 | 62.53% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8442 | 84.42% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.8276 | 82.76% |
| CYP2C8 inhibition | + | 0.5746 | 57.46% |
| CYP inhibitory promiscuity | - | 0.8109 | 81.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | + | 0.6461 | 64.61% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4856 | 48.56% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5872 | 58.72% |
| skin sensitisation | - | 0.7139 | 71.39% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6355 | 63.55% |
| Acute Oral Toxicity (c) | III | 0.7487 | 74.87% |
| Estrogen receptor binding | + | 0.7142 | 71.42% |
| Androgen receptor binding | + | 0.7682 | 76.82% |
| Thyroid receptor binding | + | 0.5415 | 54.15% |
| Glucocorticoid receptor binding | + | 0.8122 | 81.22% |
| Aromatase binding | + | 0.7512 | 75.12% |
| PPAR gamma | + | 0.6364 | 63.64% |
| Honey bee toxicity | - | 0.6856 | 68.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.97% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.48% | 90.17% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 87.50% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.36% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.13% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.55% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.21% | 95.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.79% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.64% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.93% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.89% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.73% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.99% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.90% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.19% | 100.00% |
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 | 139587892 |
| LOTUS | LTS0152228 |
| wikiData | Q105129610 |