Chaparrinone

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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	f255343e-ca44-4544-bb72-8afc497b79a8
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name	(1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILES (Canonical)	CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O
SMILES (Isomeric)	C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O
InChI	InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
InChI Key	VLYMLZRDCSQUQF-RZUZYEBMSA-N
Popularity	21 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₆O₇
Molecular Weight	378.40 g/mol
Exact Mass	378.16785316 g/mol
Topological Polar Surface Area (TPSA)	113.00 Å²
XlogP	-0.40

Synonyms

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(-)-Chaparrinone

TCMDC-142261

22611-34-3

CHAPARRINONE B810280K028

NSC 288754

CHEBI:3578

(1-beta,11-beta,12-alpha)-11,20-Epoxy-1,11,12-trihydroxypicras-3-ene-2,16-dione

(1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-

NSC-288754

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	94.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.22%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.67%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	89.76%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.61%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.49%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.09%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.06%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.95%	96.95%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.92%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.35%	86.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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