sideroxylonal C

Details

• Internal ID: 2311c223-fd22-4865-9b8f-ba5921e44832
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
• IUPAC Name: (2R,3R,4R)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
• SMILES (Canonical): CC(C)CC1C(C(OC2=C(C(=C(C(=C12)O)C=O)O)C=O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)C
• SMILES (Isomeric): CC(C)C[C@@H]1[C@H]([C@@H](OC2=C(C(=C(C(=C12)O)C=O)O)C=O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)C
• InChI: InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17-,26-/m1/s1
• InChI Key: PHQDMQGEKNBIPF-RAFFTOIBSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₀
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.16824709 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 5.00

Synonyms

• CHEMBL453538
• D05VKW
• BDBM50241601
• (2R,3R,4R)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
• 4beta-Isobutyl-3alpha-isopropyl-3,4-dihydro-5,7-dihydroxy-2beta-(2,4,6-trihydroxy-3,5-diformylphenyl)-2H-1-benzopyran-6,8-dicarbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	4700 nM	IC50	PMID: 18541728

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.64%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.06%	98.11%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.20%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.56%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.76%	86.92%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.38%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.11%	95.89%

Plants that contains it

• Eucalyptus albens
• Eucalyptus loxophleba
• Eucalyptus melliodora
• Eucalyptus saligna

Cross-Links

• PubChem: 10413640
• NPASS: NPC157497
• ChEMBL: CHEMBL453538
• LOTUS: LTS0232224
• wikiData: Q105209159