(4aR,7R,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

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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	00f4c8a4-5890-4d13-abc9-abaa25f7da96
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name	(4aR,7R,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
SMILES (Canonical)	CC1CCC2C1C(=O)OC=C2C
SMILES (Isomeric)	C[C@@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C
InChI	InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m1/s1
InChI Key	ZDKZHVNKFOXMND-YEPSODPASA-N
Popularity	196 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₄O₂
Molecular Weight	166.22 g/mol
Exact Mass	166.099379685 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	1.90

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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.35%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.99%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.51%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.25%	89.00%

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.

Nepeta racemosa subsp. crassifolia