Schottenol

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	a7d06fc8-489c-4c49-ae6c-0e7b2b642197
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name	(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
InChI Key	YSKVBPGQYRAUQO-UZSYLJJSSA-N
Popularity	92 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₅₀O
Molecular Weight	414.70 g/mol
Exact Mass	414.386166214 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	9.10

Synonyms

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521-03-9

7-Sitoster-3beta-ol

16,17,25,26-Tetrahydroelasterol

24alpha-Ethyllathosterol

delta7-Stigmasten-3beta-ol

24alpha-Ethyl-delta7-cholestenol

Stigmast-7-en-3-ol, (3beta)-

24-Ethyl-cholesta-7-en-3beta-ol

11L60JD672

24-Ethyl-5alpha-cholest-7-ene-3beta-ol

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	97.36%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	96.40%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.76%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.52%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.15%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.02%	93.56%
CHEMBL240	Q12809	HERG	86.08%	89.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.98%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.35%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.29%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.11%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.22%	92.88%
CHEMBL1977	P11473	Vitamin D receptor	82.74%	99.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.68%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.54%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.04%	92.62%
CHEMBL268	P43235	Cathepsin K	80.19%	96.85%

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.

Aconitum napellus

Arenaria kansuensis

Aspilia foliacea

Astragalus bisulcatus

Baccharoides anthelmintica

Baccharoides lasiopus

Bidens pilosa

Boenninghausenia albiflora

Bothriocline ripensis

Brachyglottis bidwillii

Brucea javanica

Calea lantanoides