2,3,14-trihydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | e2b1592d-8d30-4ab5-b9d8-92d17db26ac1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 2,3,14-trihydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| SMILES (Isomeric) | CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| InChI | InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15,17-19,21-22,24-25,29,31-33H,3,7-11,13-14H2,1-2,4-6H3 |
| InChI Key | JUHSHQMSDLSJCS-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 141360-94-3 |
![2D Structure of 2,3,14-trihydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/2742bd40-8173-11ee-b072-ff14804628f8.jpg "2D Structure of 2,3,14-trihydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5367 | 53.67% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8003 | 80.03% |
| OATP2B1 inhibitior | - | 0.5785 | 57.85% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.8908 | 89.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7111 | 71.11% |
| P-glycoprotein inhibitior | - | 0.6101 | 61.01% |
| P-glycoprotein substrate | - | 0.5291 | 52.91% |
| CYP3A4 substrate | + | 0.6497 | 64.97% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8058 | 80.58% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.8108 | 81.08% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.9209 | 92.09% |
| CYP2C8 inhibition | - | 0.7036 | 70.36% |
| CYP inhibitory promiscuity | - | 0.8862 | 88.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7128 | 71.28% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | + | 0.6352 | 63.52% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4748 | 47.48% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6314 | 63.14% |
| skin sensitisation | - | 0.7067 | 70.67% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7037 | 70.37% |
| Acute Oral Toxicity (c) | III | 0.5886 | 58.86% |
| Estrogen receptor binding | + | 0.7764 | 77.64% |
| Androgen receptor binding | + | 0.7690 | 76.90% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.7552 | 75.52% |
| Aromatase binding | + | 0.6355 | 63.55% |
| PPAR gamma | - | 0.5175 | 51.75% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 99.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.17% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.31% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.27% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.18% | 94.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.95% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.48% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.59% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.85% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.57% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85422087 |
| LOTUS | LTS0257481 |
| wikiData | Q105376303 |