(6R)-6-[(3S,4S,5R,6S,8S,9R,10R,13R,14R,15S,17R)-3,4,5,6,8,14,15-heptahydroxy-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-one
| Internal ID | 0c0d9e8a-35a5-45bb-9ef7-beb8f4f9cf24 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (6R)-6-[(3S,4S,5R,6S,8S,9R,10R,13R,14R,15S,17R)-3,4,5,6,8,14,15-heptahydroxy-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H44O8/c1-5-15(27)7-6-14(2)16-12-19(29)26(34)22(16,3)11-9-18-23(4)10-8-17(28)21(31)25(23,33)20(30)13-24(18,26)32/h14,16-21,28-34H,5-13H2,1-4H3/t14-,16-,17+,18-,19+,20+,21+,22-,23-,24+,25-,26+/m1/s1 |
| InChI Key | PZMVWFPJVNGTNB-IODDOXLRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H44O8 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(3S,4S,5R,6S,8S,9R,10R,13R,14R,15S,17R)-3,4,5,6,8,14,15-heptahydroxy-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/83615010-8545-11ee-9099-e32802b64728.jpg "2D Structure of (6R)-6-[(3S,4S,5R,6S,8S,9R,10R,13R,14R,15S,17R)-3,4,5,6,8,14,15-heptahydroxy-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.7572 | 75.72% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5737 | 57.37% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6186 | 61.86% |
| P-glycoprotein inhibitior | - | 0.6152 | 61.52% |
| P-glycoprotein substrate | + | 0.5761 | 57.61% |
| CYP3A4 substrate | + | 0.6591 | 65.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7939 | 79.39% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.8445 | 84.45% |
| CYP2C19 inhibition | - | 0.7911 | 79.11% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.7862 | 78.62% |
| CYP2C8 inhibition | - | 0.6212 | 62.12% |
| CYP inhibitory promiscuity | - | 0.9375 | 93.75% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6992 | 69.92% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | + | 0.6299 | 62.99% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.6915 | 69.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4320 | 43.20% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5867 | 58.67% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8596 | 85.96% |
| Acute Oral Toxicity (c) | III | 0.4684 | 46.84% |
| Estrogen receptor binding | + | 0.6413 | 64.13% |
| Androgen receptor binding | + | 0.7611 | 76.11% |
| Thyroid receptor binding | + | 0.5660 | 56.60% |
| Glucocorticoid receptor binding | + | 0.6503 | 65.03% |
| Aromatase binding | + | 0.6969 | 69.69% |
| PPAR gamma | + | 0.5385 | 53.85% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 98.71% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.09% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.30% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.37% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.41% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.06% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.71% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.31% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.83% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.87% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.79% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.36% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.20% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.39% | 93.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.00% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.49% | 94.33% |
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 | 162894679 |
| LOTUS | LTS0192062 |
| wikiData | Q105217032 |