CID 13343541

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	99b344fd-8222-4994-9624-e18c589706a8
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name	8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
SMILES (Canonical)	CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
SMILES (Isomeric)	CC(=C)[C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
InChI	InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3/t12-/m0/s1
InChI Key	SQSRYWNOKPJENY-LBPRGKRZSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₆O₄
Molecular Weight	260.28 g/mol
Exact Mass	260.10485899 g/mol
Topological Polar Surface Area (TPSA)	55.80 Å²
XlogP	2.80

Synonyms

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1221-43-8

CID 13343541

8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one

8-[(2S)-2-Hydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one; (+)-Auraptenol;2H-1-Benzopyran-2-one, 8-(2-hydroxy-3-methyl-3-butenyl)-7-methoxy-, (S)-; 2H-1-Benzopyran-2-one, 8-[(2S)-2-hydroxy-3-methyl-3-butenyl]-7-methoxy-

HY-N2910

AKOS040760282

FS-10243

CS-0023508

(S)-8-(2-Hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one

2H-1-Benzopyran-2-one, 8-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]-7-methoxy-

2D Structure

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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
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.62%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	93.47%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.66%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.19%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.64%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.18%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.82%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.47%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.21%	96.00%

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.