5-acetyloxy-6-(3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
| Internal ID | 86f61ae1-b49f-4554-a30c-97cadd5f391d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-acetyloxy-6-(3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52O7/c1-19(30(38)39)10-11-26(40-21(3)35)20(2)23-12-17-34(9)29-24(13-16-33(23,34)8)32(7)15-14-28(41-22(4)36)31(5,6)27(32)18-25(29)37/h10,20,23,25-28,37H,11-18H2,1-9H3,(H,38,39) |
| InChI Key | DFTRGMQOYOBJLB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O7 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-acetyloxy-6-(3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/abe1f0c0-845e-11ee-a3ec-215f6190eb28.jpg "2D Structure of 5-acetyloxy-6-(3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7944 | 79.44% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8615 | 86.15% |
| OATP2B1 inhibitior | - | 0.5743 | 57.43% |
| OATP1B1 inhibitior | - | 0.3393 | 33.93% |
| OATP1B3 inhibitior | - | 0.3495 | 34.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9495 | 94.95% |
| P-glycoprotein inhibitior | + | 0.7740 | 77.40% |
| P-glycoprotein substrate | - | 0.6359 | 63.59% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.9079 | 90.79% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.9479 | 94.79% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8725 | 87.25% |
| CYP2C8 inhibition | + | 0.7115 | 71.15% |
| CYP inhibitory promiscuity | - | 0.8098 | 80.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6929 | 69.29% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | + | 0.7286 | 72.86% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4296 | 42.96% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8008 | 80.08% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | + | 0.7127 | 71.27% |
| Androgen receptor binding | + | 0.7448 | 74.48% |
| Thyroid receptor binding | + | 0.5380 | 53.80% |
| Glucocorticoid receptor binding | + | 0.8308 | 83.08% |
| Aromatase binding | + | 0.8349 | 83.49% |
| PPAR gamma | + | 0.7148 | 71.48% |
| Honey bee toxicity | - | 0.6765 | 67.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5310 | 53.10% |
| 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 | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 91.59% | 92.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.41% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 88.88% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.91% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.79% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.39% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.77% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.24% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.91% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.91% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.32% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.06% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.57% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.20% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163071505 |
| LOTUS | LTS0112357 |
| wikiData | Q103818349 |