6-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
| Internal ID | 3f20900a-a19a-40c5-86d7-87e21f09b130 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21,23,31,34H,8-9,11-15H2,1-7H3,(H,35,36) |
| InChI Key | WTCJIOHXEZDUFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/980aa690-8049-11ee-80d2-bf630f3d13a4.jpg "2D Structure of 6-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5753 | 57.53% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8468 | 84.68% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.8253 | 82.53% |
| OATP1B3 inhibitior | - | 0.2126 | 21.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8893 | 88.93% |
| P-glycoprotein inhibitior | - | 0.4595 | 45.95% |
| P-glycoprotein substrate | - | 0.5391 | 53.91% |
| CYP3A4 substrate | + | 0.6575 | 65.75% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8201 | 82.01% |
| CYP2C9 inhibition | - | 0.9431 | 94.31% |
| CYP2C19 inhibition | - | 0.9722 | 97.22% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9305 | 93.05% |
| CYP2C8 inhibition | - | 0.5745 | 57.45% |
| CYP inhibitory promiscuity | - | 0.8725 | 87.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | + | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4095 | 40.95% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6656 | 66.56% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8942 | 89.42% |
| Acute Oral Toxicity (c) | III | 0.7302 | 73.02% |
| Estrogen receptor binding | + | 0.6878 | 68.78% |
| Androgen receptor binding | + | 0.7170 | 71.70% |
| Thyroid receptor binding | + | 0.6053 | 60.53% |
| Glucocorticoid receptor binding | + | 0.8030 | 80.30% |
| Aromatase binding | + | 0.8276 | 82.76% |
| PPAR gamma | + | 0.5404 | 54.04% |
| Honey bee toxicity | - | 0.7616 | 76.16% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.82% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.44% | 95.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.16% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.57% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.06% | 85.30% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.39% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.95% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.53% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.13% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.04% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.82% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.42% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.95% | 93.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.15% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.12% | 95.50% |
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 | 75055838 |
| LOTUS | LTS0039532 |
| wikiData | Q104200609 |