1,8,15-Trihydroxy-4,19-dioxaheptacyclo[10.8.1.12,7.03,5.016,21.018,20.011,22]docosa-7,9,11(22),12(21),13,15-hexaene-6,17-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	6db02f29-d468-4b89-8c9a-28c84d361639
Taxonomy	Benzenoids > Perylenequinones
IUPAC Name	1,8,15-trihydroxy-4,19-dioxaheptacyclo[10.8.1.12,7.03,5.016,21.018,20.011,22]docosa-7,9,11(22),12(21),13,15-hexaene-6,17-dione
SMILES (Canonical)	C1=CC(=C2C3=C1C4=C5C(=C(C=C4)O)C(=O)C6C(C5(C3C7C(C2=O)O7)O)O6)O
SMILES (Isomeric)	C1=CC(=C2C3=C1C4=C5C(=C(C=C4)O)C(=O)C6C(C5(C3C7C(C2=O)O7)O)O6)O
InChI	InChI=1S/C20H12O7/c21-7-3-1-5-6-2-4-8(22)11-12(6)20(25,19-18(27-19)15(11)24)13-9(5)10(7)14(23)17-16(13)26-17/h1-4,13,16-19,21-22,25H
InChI Key	PPGUIYZCPWDASR-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₁₂O₇
Molecular Weight	364.30 g/mol
Exact Mass	364.05830272 g/mol
Topological Polar Surface Area (TPSA)	120.00 Å²
XlogP	1.40

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	98.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.82%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.00%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.58%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.80%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	85.30%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.01%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.51%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.41%	93.03%

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.

Liriodendron tulipifera

Magnolia compressa

Magnolia elegans

Zanthoxylum beecheyanum