(1S,4aS,6S,7R,7aR)-6-hydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	8a45d6a0-140b-4d60-a146-3c9d77a016fa
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
IUPAC Name	(1S,4aS,6S,7R,7aR)-6-hydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILES (Canonical)	CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@H](C[C@H]2[C@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI	InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10-,11+,12-,13-,15-,16-/m0/s1
InChI Key	JNNGEAWILNVFFD-DVXGVPIISA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₂₄O₁₀
Molecular Weight	376.36 g/mol
Exact Mass	376.13694696 g/mol
Topological Polar Surface Area (TPSA)	166.00 Å²
XlogP	-1.70

Synonyms

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There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.70%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.59%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.44%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.22%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.90%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.57%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.57%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.48%	95.56%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.16%	95.71%

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.