Fritillebin C

Details

• Internal ID: 5333ca89-6bd0-4b2f-8c48-6829787dca88
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,4R,9R,10R,13R,14R)-14-hydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
• InChI: InChI=1S/C40H64O3/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33(41)43-25-40(42)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-32,42H,7-25H2,1-6H3/t26-,27-,28+,29-,30-,31+,32+,36-,37-,38+,39+,40+/m1/s1
• InChI Key: JAFIYHIDNOYHEK-ZNLQVABSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₄O₃
• Molecular Weight: 592.90 g/mol
• Exact Mass: 592.48554590 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 11.90

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.27%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.94%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.35%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.74%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.15%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.03%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.89%	96.77%
CHEMBL268	P43235	Cathepsin K	86.59%	96.85%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.54%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.50%	95.89%
CHEMBL5028	O14672	ADAM10	82.56%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.41%	94.33%
CHEMBL2581	P07339	Cathepsin D	81.70%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.49%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	81.16%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.58%	95.17%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.47%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.25%	100.00%
CHEMBL236	P41143	Delta opioid receptor	80.04%	99.35%

Plants that contains it

• Fritillaria anhuiensis

Cross-Links

• PubChem: 101428694
• LOTUS: LTS0075206
• wikiData: Q105123731