Diderroside

Details

• Internal ID: 6db92a10-0bb1-4a05-89a8-b97f6d0f6592
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
• SMILES (Canonical): CC(C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O)OC(=O)C
• InChI: InChI=1S/C19H28O13/c1-7(30-8(2)21)13-9(4-12(22)23)10(17(27)28-3)6-29-18(13)32-19-16(26)15(25)14(24)11(5-20)31-19/h6-7,9,11,13-16,18-20,24-26H,4-5H2,1-3H3,(H,22,23)/t7-,9+,11+,13+,14+,15-,16+,18-,19-/m0/s1
• InChI Key: OPKOYMHTMXJHRG-GUDQPSSMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₁₃
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.15299094 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -1.90

Synonyms

• 86989-19-7
• ACon1_001310
• DTXSID601345906
• AKOS040734195
• NCGC00180643-01
• BRD-K15565787-001-01-7
• 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.90%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.64%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.51%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.33%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.69%	96.00%
CHEMBL5028	O14672	ADAM10	83.43%	97.50%
CHEMBL3776	Q14790	Caspase-8	80.64%	97.06%

Plants that contains it

• Calycophyllum spruceanum
• Chione venosa
• Nauclea diderrichii

Cross-Links

• PubChem: 23760099
• LOTUS: LTS0124891
• wikiData: Q105196411