CID 139583164
| Internal ID | a45f64ca-afd0-44ff-a63c-4a6517455a78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-1-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=CCCC(COC1C(C(C(CO1)O)O)O)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC[C@@H](COC1C(C(C(CO1)O)O)O)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)C)C)C |
| InChI | InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3/t24-,25+,28?,29-,30+,31?,32?,33?,35+,36+,37-/m0/s1 |
| InChI Key | SBGVGAGMQOZWRL-LHNCDOQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O7 |
| Molecular Weight | 616.90 g/mol |
| Exact Mass | 616.43390425 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8857 | 88.57% |
| Caco-2 | - | 0.8163 | 81.63% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8492 | 84.92% |
| OATP2B1 inhibitior | - | 0.5740 | 57.40% |
| OATP1B1 inhibitior | - | 0.4064 | 40.64% |
| OATP1B3 inhibitior | + | 0.7985 | 79.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7526 | 75.26% |
| BSEP inhibitior | + | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | + | 0.7766 | 77.66% |
| P-glycoprotein substrate | - | 0.5203 | 52.03% |
| CYP3A4 substrate | + | 0.7167 | 71.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.9429 | 94.29% |
| CYP2C9 inhibition | - | 0.8379 | 83.79% |
| CYP2C19 inhibition | - | 0.8709 | 87.09% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.8573 | 85.73% |
| CYP2C8 inhibition | + | 0.6459 | 64.59% |
| CYP inhibitory promiscuity | - | 0.9343 | 93.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6664 | 66.64% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.5348 | 53.48% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.5778 | 57.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6446 | 64.46% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7390 | 73.90% |
| skin sensitisation | - | 0.8881 | 88.81% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | III | 0.5928 | 59.28% |
| Estrogen receptor binding | + | 0.6887 | 68.87% |
| Androgen receptor binding | + | 0.7537 | 75.37% |
| Thyroid receptor binding | - | 0.5389 | 53.89% |
| Glucocorticoid receptor binding | + | 0.7362 | 73.62% |
| Aromatase binding | + | 0.7324 | 73.24% |
| PPAR gamma | + | 0.6387 | 63.87% |
| Honey bee toxicity | - | 0.6905 | 69.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 | 97.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.91% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.43% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.01% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.71% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.95% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.45% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.43% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.49% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.11% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.75% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.72% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.71% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.27% | 95.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.87% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.65% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.42% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.32% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.26% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583164 |
| LOTUS | LTS0221236 |
| wikiData | Q75055176 |