Name: Betulonaldehyde
Rating: 5 (10 reviews)

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HIT ID:HIT103554818
Cas No:4439-98-9
常用名:Betulonaldehyde
IUPAC:(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
IUPAC:(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
InChI key:MHAVMNJPXLZEIG-CNRMHUMKSA-N

分子式:C30H46O2
分子量:438.696
氢键供体数 (HBD):0
氢键受体数 (HBA):2
LogP:8.493
SMILES:CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C=O
SMILES:CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C=O

Betulonaldehyde is a pentacyclic triterpenoid and derivative of the cholesterol biosynthesis inhibitor betulin that has been found in Betula. It is active against P. falciparum (IC50 = 3.36 µg/ml) and cytotoxic to NCI H187 lung cancer cells and non-cancerous Vero cells (IC50s = 19.23 and 17.09 µg/ml, respectively). Topical application of betulonaldehyde (1 mg/ear) reduces ear edema induced by phorbol 12-myristate 13-acetate (TPA; Item No. 10008014) in mice. It has also been used a precursor in the semisynthesis of C-2 and C-28 betulonic aldehyde derivatives.

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