Khekadaengoside K

Details

• Internal ID: 75fec272-2201-462d-846d-cf89d77ecae6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (8S,9R,10R,13R,14S,16R,17R)-17-acetyl-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
• InChI: InChI=1S/C30H42O10/c1-13(32)21-16(33)10-28(4)19-8-7-14-15(30(19,6)20(34)11-29(21,28)5)9-17(25(38)27(14,2)3)39-26-24(37)23(36)22(35)18(12-31)40-26/h7,9,15-16,18-19,21-24,26,31,33,35-37H,8,10-12H2,1-6H3/t15-,16-,18-,19+,21+,22-,23+,24-,26-,28+,29-,30+/m1/s1
• InChI Key: ZRNZYSQTUUUEOQ-ZCDXCMHTSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₁₀
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.27779753 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 0.80

Synonyms

• CHEBI:68918
• CHEMBL1923791
• AKOS040736128
• Q27137273
• (4R,9beta,16alpha)-16-hydroxy-9,10,14-trimethyl-1,11,20-trioxo-4,9-cyclo-9,10-secopregna-2,5-dien-2-yl beta-D-glucopyranoside
• 122738-86-7
• 2,16-dihydroxy-22,23,24,25,26,27-hexanorcucurbit-5-ene-11,20-dione 2-O-beta-glucopyranoside

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.87%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.39%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.89%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.56%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.34%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.99%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.66%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.79%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.08%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.44%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.01%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.48%	99.23%

Plants that contains it

• Citrullus colocynthis
• Trichosanthes tricuspidata

Cross-Links

• PubChem: 57399249
• LOTUS: LTS0213227
• wikiData: Q27137273