rac Dihydro Samidin

Details

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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 7 references in papers

Physical and Chemical Properties

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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

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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
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of rac Dihydro Samidin

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Allium sativum
Ferulopsis hystrix
Phlojodicarpus villosus
Visnaga daucoides

Cross-Links

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PubChem 2841560
NPASS NPC177281
ChEMBL CHEMBL1302867
LOTUS LTS0030731
wikiData Q82920981