2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 5ce6b5d8-6333-4a98-b703-d011e43fb896 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O |
| InChI | InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-24,26,32H,3,9-17H2,1-2,4-8H3,(H,34,35) |
| InChI Key | MUTPNNQAZRJDSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5b894060-86a5-11ee-8de4-eb6d1136cd32.jpg "2D Structure of 2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.7486 | 74.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | - | 0.5674 | 56.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.6859 | 68.59% |
| P-glycoprotein inhibitior | - | 0.5303 | 53.03% |
| P-glycoprotein substrate | - | 0.7033 | 70.33% |
| CYP3A4 substrate | + | 0.6617 | 66.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9483 | 94.83% |
| CYP2C8 inhibition | + | 0.4517 | 45.17% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7204 | 72.04% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9318 | 93.18% |
| Skin irritation | + | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6032 | 60.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6102 | 61.02% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6561 | 65.61% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7264 | 72.64% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.7040 | 70.40% |
| Androgen receptor binding | + | 0.7306 | 73.06% |
| Thyroid receptor binding | + | 0.6676 | 66.76% |
| Glucocorticoid receptor binding | + | 0.7872 | 78.72% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.6018 | 60.18% |
| Honey bee toxicity | - | 0.8472 | 84.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.13% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.01% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.64% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.49% | 82.69% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.83% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.61% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.36% | 98.33% |
| CHEMBL204 | P00734 | Thrombin | 82.89% | 96.01% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.79% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.66% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.53% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.62% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.32% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.20% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.11% | 94.45% |
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 | 73176384 |
| LOTUS | LTS0216913 |
| wikiData | Q104172083 |