Dendrocrepin

Details

• Internal ID: 5757ec9e-4658-42f2-9957-3f5368ac457b
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,3-bis(6-hydroxy-7-methyl-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-5-yl)propan-2-one
• SMILES (Canonical): CC1CC2CCCN2C(C1(C3=CC=CC=C3)O)CC(=O)CC4C(C(CC5N4CCC5)C)(C6=CC=CC=C6)O
• SMILES (Isomeric): CC1CC2CCCN2C(C1(C3=CC=CC=C3)O)CC(=O)CC4C(C(CC5N4CCC5)C)(C6=CC=CC=C6)O
• InChI: InChI=1S/C33H44N2O3/c1-23-19-27-15-9-17-34(27)30(32(23,37)25-11-5-3-6-12-25)21-29(36)22-31-33(38,26-13-7-4-8-14-26)24(2)20-28-16-10-18-35(28)31/h3-8,11-14,23-24,27-28,30-31,37-38H,9-10,15-22H2,1-2H3
• InChI Key: JPVGVKCBHJUCQQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄N₂O₃
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.33519327 g/mol
• Topological Polar Surface Area (TPSA): 64.00 Ų
• XlogP: 4.30

Synonyms

• Dendrocrepine
• CHEMBL3786838
• JPVGVKCBHJUCQQ-UHFFFAOYSA-N
• 1,3-Bis(6-hydroxy-7-methyl-6-phenyloctahydro-5-indolizinyl)acetone #
• 2-Propanone, 1,3-bis(octahydro-6-hydroxy-7-methyl-6-phenyl-5-indolizinyl)-, (5.alpha.,6.beta.,7.beta.,8a.alpha.)-[5'R*-(5'.alpha.,6'.beta.,7'.beta.,8'a.alpha.)]-(.+/-.)-

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	97.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.04%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.76%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	90.59%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.86%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.23%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.32%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.22%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.02%	97.09%
CHEMBL5028	O14672	ADAM10	83.11%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.09%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.52%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.65%	97.25%

Plants that contains it

• Dendrobium crepidatum

Cross-Links

• PubChem: 615602
• LOTUS: LTS0094926
• wikiData: Q104252092