2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 55f223cd-ce9d-490f-b40a-478e57f17491 |
| 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 | 2-(16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11-13,18,20,23,26,32H,3,9-10,14-17H2,1-2,4-8H3,(H,34,35) |
| InChI Key | KYMRBBLOALEVRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O4 |
| Molecular Weight | 480.70 g/mol |
| Exact Mass | 480.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/58f1f240-87fb-11ee-b0fe-714dbc2854fa.jpg "2D Structure of 2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.7592 | 75.92% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | - | 0.5674 | 56.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.8205 | 82.05% |
| P-glycoprotein inhibitior | + | 0.6067 | 60.67% |
| P-glycoprotein substrate | - | 0.5909 | 59.09% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9483 | 94.83% |
| CYP2C8 inhibition | - | 0.5799 | 57.99% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7204 | 72.04% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | + | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.7932 | 79.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4139 | 41.39% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5358 | 53.58% |
| skin sensitisation | - | 0.6561 | 65.61% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8010 | 80.10% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.6697 | 66.97% |
| Androgen receptor binding | + | 0.7259 | 72.59% |
| Thyroid receptor binding | + | 0.7158 | 71.58% |
| Glucocorticoid receptor binding | + | 0.7742 | 77.42% |
| Aromatase binding | + | 0.7432 | 74.32% |
| PPAR gamma | + | 0.5955 | 59.55% |
| Honey bee toxicity | - | 0.8067 | 80.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.43% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.18% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.42% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.73% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.06% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.23% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.92% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163075058 |
| LOTUS | LTS0236205 |
| wikiData | Q104170708 |