Ammoresinol

Details

• Internal ID: 7a7cbaba-4861-4d1c-80a7-e52ab2b1062a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 4,7-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCC1=C(C2=C(C=C(C=C2)O)OC1=O)O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C)/C)C
• InChI: InChI=1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/b17-9+,18-11+
• InChI Key: BRIROITVQMZRGP-XURGJTJWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₄
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.60

Synonyms

• 643-57-2
• CHEMBL175402
• C09056
• AC1NQYDQ
• CHEBI:2671
• DTXSID60716170
• 4,7-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
• Q27105762
• 4,7-Dihydroxy-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-2H-1-benzopyran-2-one
• 4,7-Dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2H-1-benzopyran-2-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.32%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	97.06%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	96.86%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.63%	92.08%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.42%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.03%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.33%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.83%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.74%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.20%	93.10%
CHEMBL2039	P27338	Monoamine oxidase B	82.32%	92.51%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.23%	85.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

• Ferula ammoniacum

Cross-Links

• PubChem: 54712597
• LOTUS: LTS0085726
• wikiData: Q27105762