Saniculagenin D

Details

• Internal ID: a205e9e0-b4d5-4d26-bd0b-9d26a7498ae0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14bS)-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): C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O
• 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/t18-,19?,20?,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
• InChI Key: AYDKOFQQBHRXEW-INDJYRKTSA-N
• Popularity: 1 reference 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
• Saniculagenin D
• Theasapogenol B
• Barringtogenol C
• SCHEMBL14871943
• (3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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

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
• Dodonaea viscosa
• Hydrocotyle ranunculoides

Cross-Links

• PubChem: 89508569
• LOTUS: LTS0183359
• wikiData: Q104397409