2-Methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-enoic acid
| Internal ID | 29496460-c622-4d5a-86d4-67fdccf7502c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18,21H,8-9,11-14H2,1-7H3,(H,36,37) |
| InChI Key | QXLYRDZEWGVGFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O7 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 2-Methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-enoic acid |
| DTXSID901185082 |
| (20E)-3,7,11,15,23-Pentaoxolanosta-8,20(22)-dien-26-oic acid |
![2D Structure of 2-Methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/17570a40-824d-11ee-9283-9d5648e5e798.jpg "2D Structure of 2-Methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.6858 | 68.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8687 | 86.87% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | - | 0.4003 | 40.03% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | + | 0.6819 | 68.19% |
| P-glycoprotein substrate | - | 0.5934 | 59.34% |
| CYP3A4 substrate | + | 0.6434 | 64.34% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.8324 | 83.24% |
| CYP2C9 inhibition | - | 0.9170 | 91.70% |
| CYP2C19 inhibition | - | 0.9638 | 96.38% |
| CYP2D6 inhibition | - | 0.9683 | 96.83% |
| CYP1A2 inhibition | - | 0.9502 | 95.02% |
| CYP2C8 inhibition | - | 0.5706 | 57.06% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | + | 0.6331 | 63.31% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4564 | 45.64% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6950 | 69.50% |
| skin sensitisation | - | 0.6043 | 60.43% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7842 | 78.42% |
| Acute Oral Toxicity (c) | III | 0.7176 | 71.76% |
| Estrogen receptor binding | + | 0.7152 | 71.52% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | + | 0.7116 | 71.16% |
| Glucocorticoid receptor binding | + | 0.8005 | 80.05% |
| Aromatase binding | + | 0.7420 | 74.20% |
| PPAR gamma | + | 0.6674 | 66.74% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.72% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.66% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.83% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.42% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.10% | 97.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.73% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
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 | 72728370 |
| LOTUS | LTS0197488 |
| wikiData | Q104196313 |