In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
October 24th, 2008 | 23 | No |
Popular Name: (Z)-Guggulsterone (Z)-Guggulsterone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 39025-23-5 , 95975-55-6 , [95975-55-6]
(17E)-Pregna-4,17(20)-diene-3,16-dione
(17E)-pregna-4,17-diene-3,16-dione
(17Z)-Pregna-4,17(20)-diene-3,16-dione
(17Z)-pregna-4,17-diene-3,16-dione
4,17(20)-cis-Pregnadiene-3,16-dione
GUGGULESTERONE Z; [39025-23-5]
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 3.62 | 10.37 | -11.66 | 0 | 2 | 0 | 34 | 312.453 | 0 | ↓ |
Ref Reference (pH 7) | 3.62 | 10.62 | -10.79 | 0 | 2 | 0 | 34 | 312.453 | 0 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
Purity | 97.0% | APIChem |
SOLUBILITY | DMSO: 5 mg/mL | Indofine |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
ANDR-2-E | Androgen Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 660 | 0.38 | Binding ≤ 10μM |
GCR-2-E | Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6060 | 0.32 | Binding ≤ 10μM |
MCR-1-E | Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 37 | 0.45 | Binding ≤ 10μM |
NR1I2-2-E | Pregnane X Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
PRGR-1-E | Progesterone Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 740 | 0.37 | Binding ≤ 10μM |
NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4100 | 0.33 | Functional ≤ 10μM |
NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.30 | Functional ≤ 10μM |
Z50425-4-O | Plasmodium Falciparum (cluster #4 Of 22), Other | Other | 6310 | 0.32 | Functional ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
ANDR_HUMAN | P10275 | Androgen Receptor, Human | 315 | 0.40 | Binding ≤ 1μM |
GCR_HUMAN | P04150 | Glucocorticoid Receptor, Human | 252 | 0.40 | Binding ≤ 1μM |
MCR_HUMAN | P08235 | Mineralocorticoid Receptor, Human | 37 | 0.45 | Binding ≤ 1μM |
NR1I2_HUMAN | O75469 | Pregnane X Receptor, Human | 2.4 | 0.52 | Binding ≤ 1μM |
PRGR_HUMAN | P06401 | Progesterone Receptor, Human | 224 | 0.40 | Binding ≤ 1μM |
ANDR_HUMAN | P10275 | Androgen Receptor, Human | 315 | 0.40 | Binding ≤ 10μM |
GCR_HUMAN | P04150 | Glucocorticoid Receptor, Human | 252 | 0.40 | Binding ≤ 10μM |
MCR_HUMAN | P08235 | Mineralocorticoid Receptor, Human | 1880 | 0.35 | Binding ≤ 10μM |
NR1I2_HUMAN | O75469 | Pregnane X Receptor, Human | 2.4 | 0.52 | Binding ≤ 10μM |
PRGR_HUMAN | P06401 | Progesterone Receptor, Human | 224 | 0.40 | Binding ≤ 10μM |
NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 4100 | 0.33 | Functional ≤ 10μM |
Z50425 | Z50425 | Plasmodium Falciparum | 6309.57344 | 0.32 | Functional ≤ 10μM |
Description | Species |
---|---|
BMAL1:CLOCK,NPAS2 activates circadian gene expression | |
Endogenous sterols | |
Nuclear Receptor transcription pathway | |
Nuclear signaling by ERBB4 | |
PPARA activates gene expression | |
Recycling of bile acids and salts | |
Synthesis of bile acids and bile salts | |
Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol |
No pre-computed analogs available. Try a structural similarity search.