5-acetyloxy-6-(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)-2-methylhept-2-enoic acid
| Internal ID | 4614f85d-c099-47f6-8a03-c47f54a5d16e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-acetyloxy-6-(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)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)C(=O)O)OC(=O)C |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)C(=O)O)OC(=O)C |
| InChI | InChI=1S/C32H50O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,20,22,25-27,34H,10-18H2,1-8H3,(H,35,36) |
| InChI Key | CGUIKBMPCLUENM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-acetyloxy-6-(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)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6a5acc20-85ca-11ee-b981-1320d6d61508.jpg "2D Structure of 5-acetyloxy-6-(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)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.6974 | 69.74% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8894 | 88.94% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.7664 | 76.64% |
| OATP1B3 inhibitior | - | 0.4805 | 48.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.9085 | 90.85% |
| P-glycoprotein inhibitior | + | 0.7043 | 70.43% |
| P-glycoprotein substrate | - | 0.7499 | 74.99% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.9079 | 90.79% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9161 | 91.61% |
| CYP2C8 inhibition | + | 0.5928 | 59.28% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9296 | 92.96% |
| Skin irritation | + | 0.6795 | 67.95% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7450 | 74.50% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7232 | 72.32% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7608 | 76.08% |
| Acute Oral Toxicity (c) | III | 0.6620 | 66.20% |
| Estrogen receptor binding | + | 0.7723 | 77.23% |
| Androgen receptor binding | + | 0.7601 | 76.01% |
| Thyroid receptor binding | + | 0.5944 | 59.44% |
| Glucocorticoid receptor binding | + | 0.8604 | 86.04% |
| Aromatase binding | + | 0.8276 | 82.76% |
| PPAR gamma | + | 0.6860 | 68.60% |
| Honey bee toxicity | - | 0.7743 | 77.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5390 | 53.90% |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.55% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.58% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.04% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.72% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.60% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.30% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.78% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.42% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.75% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.18% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.12% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.01% | 92.95% |
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 | 78077278 |
| LOTUS | LTS0275876 |
| wikiData | Q103817731 |