Barringtogenol C

Details

• Internal ID: 29598a0b-84ca-4654-bb0f-d9610dd216e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)C
• SMILES (Isomeric): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)C
• InChI: InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3
• InChI Key: AYDKOFQQBHRXEW-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₅
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.36582469 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.60

Synonyms

• Escinidin
• Jegosapogenol
• Saniculagenin D
• Theasapogenol B
• Proschiwalligenin PB1
• 107204-06-8
• Aescinidin
• 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
• Acutangenol B
• Barrigenol R2
• Olean-12-ene-3beta,16alpha,21beta,22alpha,28-pentol
• AGN-PC-03DM82
• DTXSID80331102
• 16.beta.-Deuterobarringtogenol C
• AYDKOFQQBHRXEW-UHFFFAOYSA-N
• Olean-12-ene-3,16,21,22,28-pentol, (3.beta.,16.alpha.,21.beta.,22.alpha.)-
• BARRINGTOGENOL C, 16 BETA
• NSC366740
• NSC-366740
• PD118553
• Olean-12-ene-3,16,21,22,28-pentol #
• Olean-12-ene-3.beta.,16.alpha.,21.beta.,22.alpha.,28-pentol

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.14%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.05%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.68%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.97%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	90.73%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.25%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.26%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.75%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.32%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.68%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.44%	95.56%

Plants that contains it

• Aesculus indica
• Barringtonia racemosa
• Camellia sasanqua
• Hydrocotyle ranunculoides
• Pittosporum angustifolium
• Planchonia careya

Cross-Links

• PubChem: 435277
• LOTUS: LTS0065456
• wikiData: Q82095974