Ergosta-7,24(28)-dien-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)-

Details

• Internal ID: dba66a79-639c-4d1f-97a6-c4ae7e5dc705
• 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,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-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)O
• SMILES (Isomeric): CC(C)C(=C)C[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/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3/t17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
• InChI Key: OQDKHYZVFZGSRC-DWJOQFFMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₄O₆
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.31378912 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.30

Synonyms

• Ergosta-7,24(28)-dien-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)-
• (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• CHEMBL260669
• CHEBI:168800
• DTXSID601163192
• HY-N7693
• AKOS040763740
• AC-35122
• MS-28846
• CS-0135220
• (2beta,3beta,5beta,22R)-2,3,14,20,22-Pentahydroxyergosta-7,24(28)-dien-6-one

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.67%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.51%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.77%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.68%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.67%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.33%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.71%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.46%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.02%	94.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.90%	94.45%
CHEMBL1871	P10275	Androgen Receptor	88.48%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.47%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.14%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.75%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.28%	92.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.94%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.99%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.76%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.55%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15168041
• LOTUS: LTS0073749
• wikiData: Q105196726