(2R,6S)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
| Internal ID | 29d3c705-c584-4079-8db5-0e792fbc83b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,6S)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H40O7/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/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)/t15-,16+,18+,21-,28-,29+,30-/m0/s1 |
| InChI Key | VBGDQDJVTLQGNO-WQKAMZHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,6S)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c125e720-8615-11ee-8f59-b53e055384f0.jpg "2D Structure of (2R,6S)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.6558 | 65.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8687 | 86.87% |
| OATP2B1 inhibitior | - | 0.5786 | 57.86% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | - | 0.4003 | 40.03% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.7884 | 78.84% |
| P-glycoprotein inhibitior | + | 0.6862 | 68.62% |
| P-glycoprotein substrate | - | 0.6450 | 64.50% |
| CYP3A4 substrate | + | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| 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 | - | 0.6083 | 60.83% |
| 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 | - | 0.9212 | 92.12% |
| Skin irritation | + | 0.6331 | 63.31% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4512 | 45.12% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6043 | 60.43% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8449 | 84.49% |
| Acute Oral Toxicity (c) | III | 0.7176 | 71.76% |
| Estrogen receptor binding | + | 0.6805 | 68.05% |
| Androgen receptor binding | + | 0.6596 | 65.96% |
| Thyroid receptor binding | + | 0.6678 | 66.78% |
| Glucocorticoid receptor binding | + | 0.8080 | 80.80% |
| Aromatase binding | + | 0.7391 | 73.91% |
| PPAR gamma | + | 0.6658 | 66.58% |
| Honey bee toxicity | - | 0.7896 | 78.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 | 97.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.46% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.47% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.55% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.06% | 94.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.85% | 99.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.63% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.00% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162848896 |
| LOTUS | LTS0067568 |
| wikiData | Q105283219 |