Taraxerone

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	0e84c156-a046-4e80-8ffb-4324309149d0
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name	(4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
SMILES (Canonical)	CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C
SMILES (Isomeric)	C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C
InChI	InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1
InChI Key	DBCAVZSSFGIHQZ-YLAYQGCQSA-N
Popularity	23 references 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)	17.10 Å²
XlogP	9.00

Synonyms

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514-07-8

D-Friedoolean-14-en-3-one

Skimmione

Taraxeron

UNII-VC7U2M012Z

VC7U2M012Z

Taraxer-14-en-3-one

TARAXER-3-ONE

CHEMBL519077

CHEBI:67826

There are more than 10 synonyms. If you wish to see them all click here.

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
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.80%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.78%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.73%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.70%	99.23%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.46%	91.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.93%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.90%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.47%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	84.31%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	83.95%	95.38%
CHEMBL2581	P07339	Cathepsin D	83.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%

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.

Abies alba

Acacia cambagei

Aconitum burnatii

Aframomum alboviolaceum