Viticosterone E

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	969c732e-e197-4261-a414-bc14e25005d2
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	[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
SMILES (Canonical)	CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
SMILES (Isomeric)	CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI	InChI=1S/C29H46O8/c1-16(30)37-25(2,3)10-9-24(34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChI Key	DWHBRFSKXQCVDN-FORVDKSSSA-N
Popularity	73 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₄₆O₈
Molecular Weight	522.70 g/mol
Exact Mass	522.31926842 g/mol
Topological Polar Surface Area (TPSA)	145.00 Å²
XlogP	1.00

Synonyms

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Viticosteron E

CHEMBL3793792

DWHBRFSKXQCVDN-FORVDKSSSA-N

5.beta.-Cholest-7-en-6-one, 2.beta.,3.beta.,14,20,22,25-hexahydroxy-, 25-acetate, (22R)-

2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-25-yl acetate #

Cholest-7-en-6-one, 25-(acetyloxy)-2,3,14,20,22-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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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	99.49%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.90%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.31%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.22%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.73%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.42%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.00%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.88%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.16%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.86%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.49%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	85.33%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.77%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.14%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.44%	89.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.19%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.07%	95.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.86%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.49%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.18%	97.28%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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