Chichipegenin

Details

• Internal ID: 6d4435f7-e571-4b1f-971e-4abfeeec2b8c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)C)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)C)O
• InChI: InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1
• InChI Key: CTNHZEZBBGIUJB-XRWCDFGBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 5.80

Synonyms

• CHEMBL4093010
• (3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol

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	94.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.55%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.07%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.74%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.75%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.01%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.76%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.01%	96.21%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.05%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.76%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.12%	82.69%

Plants that contains it

• Gymnema sylvestre
• Myrtillocactus geometrizans
• Polaskia chichipe

Cross-Links

• PubChem: 21594207
• LOTUS: LTS0118896
• wikiData: Q104969939