Specioside

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	484f8d0f-e726-424e-a7cd-2ebb36f1f325
Taxonomy	Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
IUPAC Name	[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric)	C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI	InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChI Key	SKNVKBJSSSJNCI-UIBFFPKISA-N
Popularity	8 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₂₈O₁₂
Molecular Weight	508.50 g/mol
Exact Mass	508.15807632 g/mol
Topological Polar Surface Area (TPSA)	188.00 Å²
XlogP	-0.90

Synonyms

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72514-90-0

CHEMBL2332355

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside

6-O-(p-Coumaroyl)catalpol

(-)-Specioside;6-O-(E)-p-Coumaroylcatalpol

CHEBI:181647

DTXSID801318410

HY-N1206

BDBM50429455

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
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	26 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.21%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.28%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	91.70%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.58%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.96%	94.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.45%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.73%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.88%	94.45%
CHEMBL3194	P02766	Transthyretin	86.79%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.75%	94.62%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	86.68%	94.97%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.36%	94.08%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.22%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.73%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.10%	86.92%
CHEMBL4208	P20618	Proteasome component C5	81.11%	90.00%

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.

Ailanthus integrifolia

Catalpa bignonioides

Catalpa ovata

Catalpa speciosa

Kigelia africana subsp. africana

Penstemon ambiguus

Stereospermum acuminatissimum

Tabebuia rosea

Verbascum phlomoides