Versisponic acid D
| Internal ID | f1318efb-1fbf-402a-a20c-937eccfc5b69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(3S,10S,13R,14R,15S,17R)-15-acetyloxy-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]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C)C(=O)O |
| SMILES (Isomeric) | CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)OC(=O)C)C(=O)O |
| InChI | InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)25-18-28(38-21(4)34)33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(25,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26?,27+,28+,31-,32-,33-/m1/s1 |
| InChI Key | RJOPQRPLBQGRDI-BSPVNXNHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H52O5 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.6346 | 63.46% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8684 | 86.84% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.7979 | 79.79% |
| OATP1B3 inhibitior | - | 0.6172 | 61.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | + | 0.6179 | 61.79% |
| P-glycoprotein substrate | - | 0.6546 | 65.46% |
| CYP3A4 substrate | + | 0.6880 | 68.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7196 | 71.96% |
| CYP2C9 inhibition | - | 0.8585 | 85.85% |
| CYP2C19 inhibition | - | 0.9145 | 91.45% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.9066 | 90.66% |
| CYP2C8 inhibition | + | 0.5105 | 51.05% |
| CYP inhibitory promiscuity | - | 0.8394 | 83.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7171 | 71.71% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | + | 0.6550 | 65.50% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6101 | 61.01% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.7232 | 72.32% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7970 | 79.70% |
| Acute Oral Toxicity (c) | III | 0.6248 | 62.48% |
| Estrogen receptor binding | + | 0.6491 | 64.91% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.8088 | 80.88% |
| Aromatase binding | + | 0.7613 | 76.13% |
| PPAR gamma | + | 0.5968 | 59.68% |
| Honey bee toxicity | - | 0.7222 | 72.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| 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 | 98.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.76% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.35% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.95% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.46% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.97% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.24% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.28% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.87% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.65% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.63% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.37% | 94.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.96% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.20% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.17% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.73% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.57% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.41% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.16% | 86.33% |
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 | 139585978 |
| LOTUS | LTS0120258 |
| wikiData | Q77496125 |