(2S,3R,4S,5R)-2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 65446c7b-22d4-4aa6-9924-e6ec2af77d14
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2S,3R,4S,5R)-2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C)O)OC4C(C(C(CO4)O)O)O
• SMILES (Isomeric): CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
• InChI: InChI=1S/C25H38O6/c1-13(2)15-11-14-7-8-17-24(3,4)9-6-10-25(17,5)18(14)20(28)22(15)31-23-21(29)19(27)16(26)12-30-23/h11,13,16-17,19,21,23,26-29H,6-10,12H2,1-5H3/t16-,17+,19+,21-,23+,25+/m1/s1
• InChI Key: HTEXSXCVDJMYMF-FTZXPEHCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₆
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.26683893 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 4.60

Synonyms

There are no found synonyms.

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	99.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.39%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.72%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.34%	90.71%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.06%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.86%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.87%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.52%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.57%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.07%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.24%	93.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.02%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.71%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.60%	94.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.50%	99.18%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.29%	91.07%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.24%	91.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.45%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.71%	92.62%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.53%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.75%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	80.43%	98.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.29%	92.94%

Plants that contains it

• Avicennia marina

Cross-Links

• PubChem: 163049870
• LOTUS: LTS0154485
• wikiData: Q105033414