alpha-Hederagenin

Details

• Internal ID: 31f9971c-6cc9-47ec-b395-38d8bccd843f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)
• InChI Key: PGOYMURMZNDHNS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.80

Synonyms

• 102919-76-6
• 168254-95-3
• .alpha.-Hederagenin
• Olean-12-en-28-oic acid, 3.beta.,23-dihydroxy-
• Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3.beta.,4.alpha.)-
• SCHEMBL13395362
• PGOYMURMZNDHNS-UHFFFAOYSA-N
• BCP16772
• NSC87530
• NSC-87530
• LS-15295
• 3,23-Dihydroxyolean-12-en-28-oic acid #
• Caulosapogenin pound>>Hederagenol pound>>Hederagenic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4081	P13726	Coagulation factor III	0.221 nM; 1.294 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.04%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.08%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.71%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.79%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.96%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.28%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.69%	95.89%

Plants that contains it

• Akebia quinata
• Aralia elata var. elata
• Blighia sapida
• Caulophyllum thalictroides
• Cephalaria paphlagonica
• Cephalaria transsylvanica
• Clematis chinensis
• Clematis vitalba
• Coussarea brevicaulis
• Cydonia oblonga
• Diospyros kaki
• Drypetes inaequalis
• Drypetes molunduana
• Elattostachys apetala
• Guettarda angelica
• Gypsophila bicolor
• Hedera helix
• Hedera pastuchovii
• Holoptelea integrifolia
• Juglans regia
• Kalopanax septemlobus
• Lantana indica
• Limnophila geoffrayi
• Medicago polymorpha
• Morinda citrifolia
• Neolamarckia cadamba
• Nephelium lappaceum
• Paeonia lactiflora
• Paeonia rockii
• Phytolacca dodecandra
• Pulsatilla cernua
• Rhabdodendron amazonicum
• Rhabdodendron macrophyllum
• Rosa laevigata
• Rubia yunnanensis
• Salvia palaestina
• Sapindus saponaria
• Scutellaria lateriflora
• Shorea robusta
• Spinacia oleracea
• Stachyurus himalaicus
• Stauntonia hexaphylla
• Stauntonia obovatifoliola
• Syzygium sandwicense
• Verbena officinalis
• Viburnum chingii
• Viburnum erubescens
• Wikstroemia hainanensis

Cross-Links

• PubChem: 258538
• LOTUS: LTS0139989
• wikiData: Q105208557