(2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5S,10S,13R,14S,17S)-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 | bfa9c8dc-3a1e-4adb-8b65-18625ef7cce3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5S,10S,13R,14S,17S)-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)(C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O |
| SMILES (Isomeric) | C[C@@H](CC(=O)C[C@@](C)([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)O)C(=O)O |
| InChI | InChI=1S/C30H40O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,19-20,38H,8-14H2,1-7H3,(H,36,37)/t15-,19+,20-,27-,28+,29-,30+/m0/s1 |
| InChI Key | QXAZRJVLUHRKJT-VSFCLFJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5S,10S,13R,14S,17S)-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/2023/11/00ffe790-8548-11ee-a21d-c1008fd1895d.jpg "2D Structure of (2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5S,10S,13R,14S,17S)-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 | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6818 | 68.18% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8564 | 85.64% |
| OATP2B1 inhibitior | - | 0.5751 | 57.51% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | - | 0.3456 | 34.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.7654 | 76.54% |
| P-glycoprotein inhibitior | + | 0.6510 | 65.10% |
| P-glycoprotein substrate | - | 0.5946 | 59.46% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9104 | 91.04% |
| CYP3A4 inhibition | - | 0.8299 | 82.99% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9370 | 93.70% |
| CYP2D6 inhibition | - | 0.9702 | 97.02% |
| CYP1A2 inhibition | - | 0.9332 | 93.32% |
| CYP2C8 inhibition | + | 0.4933 | 49.33% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6523 | 65.23% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | + | 0.7213 | 72.13% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4288 | 42.88% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6693 | 66.93% |
| skin sensitisation | - | 0.7284 | 72.84% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7900 | 79.00% |
| Acute Oral Toxicity (c) | I | 0.8549 | 85.49% |
| Estrogen receptor binding | + | 0.6208 | 62.08% |
| Androgen receptor binding | + | 0.6564 | 65.64% |
| Thyroid receptor binding | + | 0.6697 | 66.97% |
| Glucocorticoid receptor binding | + | 0.7545 | 75.45% |
| Aromatase binding | + | 0.7275 | 72.75% |
| PPAR gamma | + | 0.6866 | 68.66% |
| Honey bee toxicity | - | 0.8001 | 80.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 | 98.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.31% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.21% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.30% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.00% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.94% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.51% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.89% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.60% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.31% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.01% | 99.15% |
| CHEMBL5028 | O14672 | ADAM10 | 81.74% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.47% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.91% | 93.56% |
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 | 162852531 |
| LOTUS | LTS0024115 |
| wikiData | Q105229508 |