Quassin

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	b72305d9-4c0c-4389-8f25-99a71d4baa3f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name	4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
SMILES (Canonical)	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC
SMILES (Isomeric)	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC
InChI	InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3
InChI Key	IOSXSVZRTUWBHC-UHFFFAOYSA-N
Popularity	33 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₈O₆
Molecular Weight	388.50 g/mol
Exact Mass	388.18858861 g/mol
Topological Polar Surface Area (TPSA)	78.90 Å²
XlogP	2.40

Synonyms

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Nigakilactone D

76-78-8

MLS002607964

Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-

4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione

NSC36342

NSC-36342

DTXSID30861626

IOSXSVZRTUWBHC-UHFFFAOYSA-N

SMR001526722

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.84%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.09%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	93.43%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.71%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.85%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.16%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.54%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.57%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.22%	93.00%
CHEMBL2581	P07339	Cathepsin D	83.44%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.41%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	81.91%	97.05%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.64%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	81.46%	95.55%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.14%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.06%	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.