Cimicifugenol

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	8ceade5d-d2a5-4cb9-8d78-c583c52bdc9b
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name	(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-ol
SMILES (Canonical)	CC(CCC=C(C)C)C1=CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
SMILES (Isomeric)	C[C@H](CCC=C(C)C)C1=CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
InChI	InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29-,30+/m1/s1
InChI Key	QQEBZBZJWRBJTK-LWMHBJGISA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O
Molecular Weight	424.70 g/mol
Exact Mass	424.370516150 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	8.80

Synonyms

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Cycloarta-16,24-dien-3beta-ol

9,19-Cyclolanosta-7,24-dien-3-ol, (3beta)-

28282-48-6

(3S,5R,9S,10R,13R,14S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,13,14-tetramethyl-2,3,4,5,6,7,8,11,12,13,14,15-dodecahydro-1H-cyclopropa(9,10)cyclopenta(a)phenanthren-3-ol

CHEMBL226240

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	96.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.67%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.66%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	90.78%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.72%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.84%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.27%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.28%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.16%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.69%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.94%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.32%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.02%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.79%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.85%	96.61%

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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