20-Hydroxyecdysone

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	ac18919f-fd12-4b82-852e-e543c4b12013
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name	(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
SMILES (Isomeric)	C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI	InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChI Key	NKDFYOWSKOHCCO-YPVLXUMRSA-N
Popularity	3,240 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₄₄O₇
Molecular Weight	480.60 g/mol
Exact Mass	480.30870374 g/mol
Topological Polar Surface Area (TPSA)	138.00 Å²
XlogP	0.50

Synonyms

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Ecdysterone

5289-74-7

Crustecdysone

beta-Ecdysone

Commisterone

Isoinokosterone

Viticosterone

Crustecdyson

Ecdysteron

THE-7

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.09%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.57%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.36%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.82%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	93.83%	94.78%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.16%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.45%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.87%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.30%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.98%	97.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.49%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.12%	91.07%
CHEMBL1871	P10275	Androgen Receptor	81.89%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.25%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.01%	100.00%

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.

Achyranthes aspera

Achyranthes bidentata