2-(3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-hept-5-enoic acid
| Internal ID | 7efdf33a-4baf-47a9-8aaf-11ca9f6261c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,12,14,21,24-27,34H,9,11,13,15-18H2,1-8H3,(H,35,36) |
| InChI Key | DLBLMTCYISHWGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| MFCD31560811 |
| 3-O-Acetyl-16alpha-hydroxydehydrotrametenolic acid |
| 2-(3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-hept-5-enoic acid |
![2D Structure of 2-(3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-hept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b4b6d330-82fb-11ee-b33e-b1b6c70c6a8b.jpg "2D Structure of 2-(3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-hept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.6182 | 61.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8894 | 88.94% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.7482 | 74.82% |
| OATP1B3 inhibitior | - | 0.4805 | 48.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.9674 | 96.74% |
| P-glycoprotein inhibitior | + | 0.6984 | 69.84% |
| P-glycoprotein substrate | - | 0.6385 | 63.85% |
| CYP3A4 substrate | + | 0.6761 | 67.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| 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 | + | 0.5436 | 54.36% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | + | 0.6795 | 67.95% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.7178 | 71.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6288 | 62.88% |
| skin sensitisation | - | 0.7232 | 72.32% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6494 | 64.94% |
| Acute Oral Toxicity (c) | III | 0.6620 | 66.20% |
| Estrogen receptor binding | + | 0.7696 | 76.96% |
| Androgen receptor binding | + | 0.7303 | 73.03% |
| Thyroid receptor binding | + | 0.6536 | 65.36% |
| Glucocorticoid receptor binding | + | 0.7923 | 79.23% |
| Aromatase binding | + | 0.7483 | 74.83% |
| PPAR gamma | + | 0.6922 | 69.22% |
| Honey bee toxicity | - | 0.6995 | 69.95% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| 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 | 97.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.29% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.29% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.43% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.66% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.89% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.75% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.42% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.36% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.26% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85082808 |
| LOTUS | LTS0258889 |
| wikiData | Q104166412 |