(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 3e118fce-1c73-4ba6-b1e2-682e636ca59a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-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)(CC1C(OC(O1)C2=CC=C(C=C2)O)(C)C3CCC4(C3(CC(C5C4=CC(=O)C6C5(CC(C(C6)O)O)C)O)C)O)O |
| SMILES (Isomeric) | CC(C)[C@](C)(C[C@@H]1[C@@](O[C@H](O1)C2=CC=C(C=C2)O)(C)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@H]5C4=CC(=O)[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)O)C)O)O |
| InChI | InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+/m0/s1 |
| InChI Key | CCUHDLIIVDDRTB-XGJKIXJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H50O9 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-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/2023/11/702c8d20-86cc-11ee-aa0a-e1cb9ba4ae2d.jpg "2D Structure of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-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 | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8092 | 80.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7942 | 79.42% |
| OATP1B3 inhibitior | + | 0.8501 | 85.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7597 | 75.97% |
| P-glycoprotein inhibitior | + | 0.6490 | 64.90% |
| P-glycoprotein substrate | + | 0.6668 | 66.68% |
| CYP3A4 substrate | + | 0.7344 | 73.44% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | + | 0.5909 | 59.09% |
| CYP2C9 inhibition | - | 0.7290 | 72.90% |
| CYP2C19 inhibition | - | 0.7043 | 70.43% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.7862 | 78.62% |
| CYP2C8 inhibition | + | 0.7604 | 76.04% |
| CYP inhibitory promiscuity | - | 0.7832 | 78.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4663 | 46.63% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.5126 | 51.26% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.6907 | 69.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8379 | 83.79% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5955 | 59.55% |
| skin sensitisation | - | 0.8343 | 83.43% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6506 | 65.06% |
| Acute Oral Toxicity (c) | I | 0.6360 | 63.60% |
| Estrogen receptor binding | + | 0.7973 | 79.73% |
| Androgen receptor binding | + | 0.7807 | 78.07% |
| Thyroid receptor binding | + | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | + | 0.7910 | 79.10% |
| Aromatase binding | + | 0.7204 | 72.04% |
| PPAR gamma | + | 0.6561 | 65.61% |
| Honey bee toxicity | - | 0.7267 | 72.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.93% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.89% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.56% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 95.09% | 91.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.94% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.75% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.59% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.54% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.19% | 97.28% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.31% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.81% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.42% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.31% | 87.16% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.89% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.70% | 95.93% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.17% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.58% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.30% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.71% | 93.99% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.64% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.07% | 98.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.83% | 95.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.73% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.00% | 92.62% |
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 | 162914789 |
| LOTUS | LTS0159643 |
| wikiData | Q104953842 |