Sphondin

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	62212b56-d26b-4d5b-b1c1-3cd9961a0bd3
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
IUPAC Name	6-methoxyfuro[2,3-h]chromen-2-one
SMILES (Canonical)	COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2
SMILES (Isomeric)	COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2
InChI	InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3
InChI Key	DLCJNIBLOSKIQW-UHFFFAOYSA-N
Popularity	166 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₈O₄
Molecular Weight	216.19 g/mol
Exact Mass	216.04225873 g/mol
Topological Polar Surface Area (TPSA)	48.70 Å²
XlogP	2.20

Synonyms

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483-66-9

Sfondin

6-Methoxyfuro[2,3-h]chromen-2-one

6-Methoxyangelicin

6-Methoxy-2H-furo[2,3-H]chromen-2-one

CHEBI:81486

6-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one

2H-Furo(2,3-h)-1-benzopyran-2-one, 6-methoxy-

Spectrum_000598

SpecPlus_000144

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

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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	14125.4 nM 22387.2 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	31622.8 nM 28183.8 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	3981.1 nM 3981.1 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	6309.6 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	25118.9 nM 31622.8 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	2511.9 nM	Potency	via CMAUP
CHEMBL1293232	Q16637	Survival motor neuron protein	12589.3 nM 10000 nM	Potency Potency	via CMAUP via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.06%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.51%	91.11%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	93.80%	94.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.39%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.64%	93.99%
CHEMBL2581	P07339	Cathepsin D	87.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.55%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.95%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.46%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	82.04%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.52%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.90%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.58%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.32%	85.30%
CHEMBL2535	P11166	Glucose transporter	80.13%	98.75%

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.

Acanthus montanus

Angelica pubescens

Antidesma membranaceum

Cullen drupaceum

Garcinia parvifolia

Hansenia weberbaueriana

Heracleum aconitifolium

Heracleum dissectum

Heracleum lehmannianum

Heracleum leskovii

Heracleum maximum

Heracleum rapula