6-Hydroxy-2-(16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-4-enoic acid
| Internal ID | ee37bfe6-a9da-43c8-ae6c-431495d54cc7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-hydroxy-2-(16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-4-enoic acid |
| SMILES (Canonical) | CC1(C2CC=C3C(=CCC4(C3(CC(C4C(CC=CC(C)(C)O)C(=O)O)O)C)C)C2(CCC1=O)C)C |
| SMILES (Isomeric) | CC1(C2CC=C3C(=CCC4(C3(CC(C4C(CC=CC(C)(C)O)C(=O)O)O)C)C)C2(CCC1=O)C)C |
| InChI | InChI=1S/C30H44O5/c1-26(2,35)14-8-9-18(25(33)34)24-21(31)17-30(7)20-10-11-22-27(3,4)23(32)13-15-28(22,5)19(20)12-16-29(24,30)6/h8,10,12,14,18,21-22,24,31,35H,9,11,13,15-17H2,1-7H3,(H,33,34) |
| InChI Key | ISGRMNPUIMBAKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-2-(16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-4-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/121c0af0-85a6-11ee-a185-75bc155e2250.jpg "2D Structure of 6-Hydroxy-2-(16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-4-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5139 | 51.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8403 | 84.03% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9245 | 92.45% |
| P-glycoprotein inhibitior | - | 0.4639 | 46.39% |
| P-glycoprotein substrate | - | 0.6401 | 64.01% |
| CYP3A4 substrate | + | 0.6685 | 66.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | + | 0.5538 | 55.38% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.7508 | 75.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6398 | 63.98% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6822 | 68.22% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8504 | 85.04% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.7849 | 78.49% |
| Androgen receptor binding | + | 0.7170 | 71.70% |
| Thyroid receptor binding | + | 0.7087 | 70.87% |
| Glucocorticoid receptor binding | + | 0.7925 | 79.25% |
| Aromatase binding | + | 0.7086 | 70.86% |
| PPAR gamma | + | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.7217 | 72.17% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 | 95.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.33% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.44% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.59% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.79% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.04% | 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 | 162815137 |
| LOTUS | LTS0114720 |
| wikiData | Q104169074 |