4-Hydroxy-7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione

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	9be7654a-6c78-41c2-8f58-1300ff4fc78b
Taxonomy	Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name	4-hydroxy-7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione
SMILES (Canonical)	CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCCC(=C)C
SMILES (Isomeric)	CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCCC(=C)C
InChI	InChI=1S/C20H24O3/c1-11(2)7-6-8-14-13(5)9-10-15-17(14)20(23)19(22)16(12(3)4)18(15)21/h9-10,12,21H,1,6-8H2,2-5H3
InChI Key	VOKIUOOBDLVZMI-UHFFFAOYSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₄O₃
Molecular Weight	312.40 g/mol
Exact Mass	312.17254462 g/mol
Topological Polar Surface Area (TPSA)	54.40 Å²
XlogP	4.90

Synonyms

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4-hydroxy-7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione

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
CHEMBL2581	P07339	Cathepsin D	99.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.80%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.41%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.99%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.76%	93.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.57%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.19%	96.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.18%	85.94%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	86.09%	95.52%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL260	Q16539	MAP kinase p38 alpha	82.06%	97.78%

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.