3-acetyloxy-17-(5,6-dimethylheptan-2-yl)-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
| Internal ID | 9869a0f1-f126-4f0c-905e-21ee342698c6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | 3-acetyloxy-17-(5,6-dimethylheptan-2-yl)-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)OC(=O)C)O)C)O)C(=O)O |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)OC(=O)C)O)C)O)C(=O)O |
| InChI | InChI=1S/C30H48O6/c1-16(2)17(3)7-8-18(4)23-11-12-24-22-10-9-20-13-21(36-19(5)31)14-26(33)29(20,6)27(22)25(32)15-30(23,24)28(34)35/h9,16-18,21-27,32-33H,7-8,10-15H2,1-6H3,(H,34,35) |
| InChI Key | ZDNSFFRUUNTBHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-acetyloxy-17-(5,6-dimethylheptan-2-yl)-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f735cd00-82e3-11ee-b58d-a1a8ce032615.jpg "2D Structure of 3-acetyloxy-17-(5,6-dimethylheptan-2-yl)-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.7595 | 75.95% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8692 | 86.92% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | - | 0.4302 | 43.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.7986 | 79.86% |
| P-glycoprotein inhibitior | + | 0.5716 | 57.16% |
| P-glycoprotein substrate | + | 0.6481 | 64.81% |
| CYP3A4 substrate | + | 0.7286 | 72.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7826 | 78.26% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.8971 | 89.71% |
| CYP2D6 inhibition | - | 0.9634 | 96.34% |
| CYP1A2 inhibition | - | 0.8630 | 86.30% |
| CYP2C8 inhibition | + | 0.5127 | 51.27% |
| CYP inhibitory promiscuity | - | 0.8623 | 86.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6558 | 65.58% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9479 | 94.79% |
| Skin irritation | + | 0.6821 | 68.21% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.6959 | 69.59% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5477 | 54.77% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7837 | 78.37% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.4808 | 48.08% |
| Acute Oral Toxicity (c) | I | 0.7735 | 77.35% |
| Estrogen receptor binding | + | 0.7931 | 79.31% |
| Androgen receptor binding | + | 0.7437 | 74.37% |
| Thyroid receptor binding | - | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | + | 0.6967 | 69.67% |
| Aromatase binding | + | 0.6076 | 60.76% |
| PPAR gamma | - | 0.4859 | 48.59% |
| Honey bee toxicity | - | 0.7345 | 73.45% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| 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 | 99.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.89% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.20% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.42% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.56% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.46% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.78% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.77% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.22% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.22% | 94.97% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.04% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.95% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.03% | 97.53% |
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 | 72963477 |
| LOTUS | LTS0117784 |
| wikiData | Q105372468 |