Sphaeropsidin A

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	9887a2f8-9f78-43c7-85c4-b291b0aa614d
Taxonomy	Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name	(1R,2R,5R,9S,10S)-5-ethenyl-2,9-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-8,15-dione
SMILES (Canonical)	CC1(CCCC23C1C(C(=O)C4=CC(CCC42O)(C)C=C)(OC3=O)O)C
SMILES (Isomeric)	C[C@@]1(CC[C@]2(C(=C1)C(=O)[C@@]3([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)C=C
InChI	InChI=1S/C20H26O5/c1-5-17(4)9-10-19(23)12(11-17)13(21)20(24)14-16(2,3)7-6-8-18(14,19)15(22)25-20/h5,11,14,23-24H,1,6-10H2,2-4H3/t14-,17-,18-,19+,20+/m0/s1
InChI Key	FEKFUWWVNCCROX-SQWSIXGCSA-N
Popularity	20 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₆O₅
Molecular Weight	346.40 g/mol
Exact Mass	346.17802393 g/mol
Topological Polar Surface Area (TPSA)	83.80 Å²
XlogP	2.60

Synonyms

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LL-S491beta

Sphaeropsidin A, (+)-

9F59Q9OS1I

CHEBI:69494

38991-80-9

(4aR,4bR,7R,10S,10aS)-7-Ethenyl-1,2,3,4,4b,5,6,7,10,10a-decahydro-4b,10-dihydroxy-1,1,7-trimethyl-9H-10,4a-(epoxymethano)phenanthrene-9,12-dione

9H-10,4a-(Epoxymethano)phenanthrene-9,12-dione, 7-ethenyl-1,2,3,4,4b,5,6,7,10,10a-decahydro-4b,10-dihydroxy-1,1,7-trimethyl-, (4aR,4bR,7R,10S,10aS)-

Antibiotic LL-S491beta

UNII-9F59Q9OS1I

MLS003373242

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
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	95.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.31%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.05%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.16%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.04%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.02%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.12%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.63%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.33%	99.23%

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.

Achyranthes aspera var. indica

Achyrocline tomentosa

Alhagi maurorum

Allium angulosum

Allium neapolitanum

Anemonella thalictroides

Erythrophleum chlorostachys

Goniothalamus dolichocarpus