Stigmasterol

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	a2e9d495-3ac0-47bf-86f6-526d6dc4990e
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name	(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical)	CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
SMILES (Isomeric)	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI	InChI=1S/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChI Key	HCXVJBMSMIARIN-PHZDYDNGSA-N
Popularity	5,477 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₄₈O
Molecular Weight	412.70 g/mol
Exact Mass	412.370516150 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	8.60

Synonyms

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83-48-7

Stigmasterin

beta-Stigmasterol

Stigmasta-5,22-dien-3beta-ol

Stigmasta-5,22-dien-3-ol, (3b,22E)-

(24S)-5,22-Stigmastadien-3beta-ol

Stigmasta-5,22-dien-3-beta-ol

UNII-99WUK5D0Y8

Stigmasta-5,22-dien-3-ol, (3beta,22E)-

Delta5-Stigmasterol

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
CHEMBL2392	P06746	DNA polymerase beta	60280 nM 43400 nM	IC50 IC50	PMID: 18343122 PMID: 14640519

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.13%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.52%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.09%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.02%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.80%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.67%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.34%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.02%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.95%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	84.89%	98.35%
CHEMBL236	P41143	Delta opioid receptor	83.29%	99.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.42%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.52%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.39%	95.56%

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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PubChem	5280794
NPASS	NPC113733
ChEMBL	CHEMBL400247
LOTUS	LTS0029311
wikiData	Q425004

Stigmasterol

Table of Contents

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties (via admetSAR 2)

Targets

Proven Targets:

Predicted Targets (via Super-PRED):

Plants that contains it

Cross-Links