[(3S,5R,10R,13R,14R)-17-[(Z,1S)-2,6-dihydroxy-1,5-dimethyl-hex-4-enyl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
| Internal ID | 71e7c226-6e40-45ba-97c3-1c11331210e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5R,10R,13R,14R)-17-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O5/c1-20(18-33)8-10-26(35)21(2)23-12-15-31(7)24-9-11-27-29(4,5)28(36)14-17-32(27,19-37-22(3)34)25(24)13-16-30(23,31)6/h8,21,23,26-28,33,35-36H,9-19H2,1-7H3/b20-8-/t21-,23?,26?,27-,28-,30+,31-,32-/m0/s1 |
| InChI Key | UBOFIPWTXMSWDI-LHLHYRRCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H52O5 |
| Molecular Weight | 516.80 g/mol |
| Exact Mass | 516.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3S,5R,10R,13R,14R)-17-[(Z,1S)-2,6-dihydroxy-1,5-dimethyl-hex-4-enyl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fa0118e0-875e-11ee-81be-19fa8492c576.jpg "2D Structure of [(3S,5R,10R,13R,14R)-17-[(Z,1S)-2,6-dihydroxy-1,5-dimethyl-hex-4-enyl]-3-hydroxy-4,4,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.6364 | 63.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8745 | 87.45% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8431 | 84.31% |
| OATP1B3 inhibitior | - | 0.2260 | 22.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5619 | 56.19% |
| BSEP inhibitior | + | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | + | 0.6190 | 61.90% |
| P-glycoprotein substrate | - | 0.5832 | 58.32% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8958 | 89.58% |
| CYP2C9 inhibition | - | 0.8701 | 87.01% |
| CYP2C19 inhibition | - | 0.9308 | 93.08% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.9198 | 91.98% |
| CYP2C8 inhibition | + | 0.5929 | 59.29% |
| CYP inhibitory promiscuity | - | 0.8290 | 82.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6762 | 67.62% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | - | 0.5237 | 52.37% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3864 | 38.64% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6437 | 64.37% |
| Acute Oral Toxicity (c) | III | 0.7436 | 74.36% |
| Estrogen receptor binding | + | 0.7434 | 74.34% |
| Androgen receptor binding | + | 0.7789 | 77.89% |
| Thyroid receptor binding | + | 0.5504 | 55.04% |
| Glucocorticoid receptor binding | + | 0.7598 | 75.98% |
| Aromatase binding | + | 0.7049 | 70.49% |
| PPAR gamma | + | 0.6371 | 63.71% |
| Honey bee toxicity | - | 0.7289 | 72.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 97.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.84% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.97% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.89% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.64% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.15% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.69% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.64% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.52% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.35% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.74% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.88% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.42% | 97.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.21% | 91.24% |
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 | 49770534 |
| LOTUS | LTS0090398 |
| wikiData | Q105269534 |