4,5,8,17-Tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

Details

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	b59d7625-4cfd-487b-836c-8894d97ea046
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name	4,5,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILES (Canonical)	CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)O
SMILES (Isomeric)	CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)O
InChI	InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3
InChI Key	FJHVIRYYVWNHSM-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₆O₈
Molecular Weight	394.40 g/mol
Exact Mass	394.16276778 g/mol
Topological Polar Surface Area (TPSA)	134.00 Å²
XlogP	-0.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.91%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.56%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.58%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.72%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.90%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.24%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%

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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