rac Dihydro Samidin

Details

• Internal ID: b884c214-ea83-4588-81dc-f2646aab9248
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
• SMILES (Isomeric): CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
• InChI: InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3
• InChI Key: ALKTVPFKDYZFGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₇
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.15220310 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.20

Synonyms

• 21311-66-0
• (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate
• MLS000105988
• SMR000102962
• 3-Methylbutyric acid [[9R,10R,(+)]-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b
• Opera_ID_1834
• Oprea1_771773
• CHEMBL1302867
• DTXSID40943821
• HMS2427C24
• STK396307
• AKOS000546610
• NCGC00080284-02
• NCGC00095692-01
• 10-(acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 3-methylbutanoate
• FT-0667048
• BRD-A10688895-001-13-8
• 10-(Acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl 3-methylbutanoate

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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	31622.8 nM; 28183.8 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM; 37650.5 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	19952.6 nM; 19952.6 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	39810.7 nM; 39810.7 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	25118.9 nM; 25118.9 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	25118.9 nM	Potency	via CMAUP
CHEMBL5162	Q6W5P4	Neuropeptide S receptor	10000 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	11220.2 nM	Potency	via CMAUP
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	25118.9 nM; 25118.9 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.15%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.98%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.43%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	86.40%	97.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.43%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.63%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.43%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.16%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.45%	95.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.36%	88.42%

Plants that contains it

• Allium sativum
• Ferulopsis hystrix
• Phlojodicarpus villosus
• Visnaga daucoides

Cross-Links

• PubChem: 2841560
• NPASS: NPC177281
• ChEMBL: CHEMBL1302867
• LOTUS: LTS0030731
• wikiData: Q82920981