6-Hydroxy-2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,12,15-trioxo-1,2,5,6-tetrahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid
| Internal ID | 90185874-0f19-42d4-ac18-1e0e91e54061 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 6-hydroxy-2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,12,15-trioxo-1,2,5,6-tetrahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O7/c1-16(25(35)36)12-17(31)15-28(5,37)21-14-24(34)29(6)18-8-9-20-26(2,3)22(32)10-11-27(20,4)19(18)13-23(33)30(21,29)7/h8,13-14,16,20,37H,9-12,15H2,1-7H3,(H,35,36) |
| InChI Key | JFCYOZDABVWLAB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O7 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,12,15-trioxo-1,2,5,6-tetrahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3014cda0-8514-11ee-8218-bf398ae109fb.jpg "2D Structure of 6-Hydroxy-2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,12,15-trioxo-1,2,5,6-tetrahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6574 | 65.74% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8564 | 85.64% |
| OATP2B1 inhibitior | - | 0.7099 | 70.99% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | - | 0.3456 | 34.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.8806 | 88.06% |
| P-glycoprotein inhibitior | + | 0.6506 | 65.06% |
| P-glycoprotein substrate | - | 0.5691 | 56.91% |
| CYP3A4 substrate | + | 0.6269 | 62.69% |
| 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 | + | 0.5163 | 51.63% |
| 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 | - | 0.9182 | 91.82% |
| Skin irritation | + | 0.7213 | 72.13% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7064 | 70.64% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6967 | 69.67% |
| skin sensitisation | - | 0.7284 | 72.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7666 | 76.66% |
| Acute Oral Toxicity (c) | I | 0.8549 | 85.49% |
| Estrogen receptor binding | + | 0.6483 | 64.83% |
| Androgen receptor binding | + | 0.6992 | 69.92% |
| Thyroid receptor binding | + | 0.7203 | 72.03% |
| Glucocorticoid receptor binding | + | 0.7492 | 74.92% |
| Aromatase binding | + | 0.7729 | 77.29% |
| PPAR gamma | + | 0.6999 | 69.99% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.10% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.38% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.01% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.74% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.99% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.83% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.14% | 97.50% |
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 | 162814536 |
| LOTUS | LTS0191724 |
| wikiData | Q104169459 |