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AG00G2JN

Name: Rottlerin
Brand: Angene Chemical
SKU: AG00G2JN

82-08-6 | Rottlerin

Chemical structure of Rottlerin, CAS 82-08-6

AG00G2JN

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CAS Number	82-08-6
Catalog Number	AG00G2JN(AGN-PC-0ULEGC)
Chemical Name	Rottlerin
EC Number	201-395-4
IUPAC Name	(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
InChI	InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
InChI Key	DEZFNHCVIZBHBI-ZHACJKMWSA-N
MDL Number	MFCD00017361
Molecular Formula	C30H28O8
Molecular Weight	516.5385
SMILES	O=C(C2=C3C(C=CC(C)(C)O3)=C(O)C(CC4=C(O)C(C)=C(O)C(C(C)=O)=C4O)=C2O)/C=C/C1=CC=CC=C1
UNII	E29LP3ZMUH
Synonyms	rottlerin, rottlerin, Mallotoxin, 82-08-6, Kamalin, UNII-E29LP3ZMUH, EINECS 201-395-4, NSC 56346, NSC 94525, E29LP3ZMUH, BRN 0070757, CHEMBL34241, CHEBI:8899, NSC56346, NSC94525, MFCD00017361, (E)-1-(6-((3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-phenyl-2-propen-1-one, 1-[6-(3-Acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenyl-propenone, 1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one, 1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one, (2E)-1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenylprop-2-en-1-one, (E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-phenylprop-2-en-1-one, Acetophenone, 3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-, SR-01000076106, BMK1-F10, 1-{6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl}-3-phenylprop-2-en-1-one, Rottlerin, 98%, R5648 (Rottlerin), AC1NQZ6C, BiomolKI_000058, BiomolKI2_000064, R 5648, Lopac0_001052, BSPBio_001080, 5-18-05-00695 (Beilstein Handbook Reference), MLS003370622, SCHEMBL148175, GTPL2611, SCHEMBL1537089, BCBcMAP01_000019, CHEBI:92065, DTXSID30231502, HMS1362F21, HMS1792F21, HMS1990F21, HMS3263C06, HMS3403F21, 1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-phenylprop-2-en-1-one, ZINC3874886, Tox21_501052, BDBM50126829, BS0167, CCG-36482, LMPK12120428, NSC-56346, NSC-94525, AKOS024282482, LP01052, IDI1_002135, NCGC00025228-02, NCGC00025228-03, NCGC00025228-04, NCGC00025228-05, NCGC00025228-06, NCGC00025228-07, NCGC00025228-08, NCGC00025228-09, NCGC00025228-10, NCGC00025228-11, NCGC00261737-01, (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one, 2-Propen-1-one, 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-, (2E)-, HY-18980, LS-13446, SMR000058242, ST056358, CS-0014823, EU-0101052, C10721, SR-01000076106-2, SR-01000076106-3, SR-01000076106-6, BRD-K03816923-001-03-9, BRD-K39256324-001-01-5, I14-101598, (E)-1-[6-(3-Acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenyl-propenone, (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]-3-phenyl-prop-2-en-1-one, (E)-1-[6-[(3-Acetyl-2,4,6-trihydroxy-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one, 3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-acetophenone, 3'-[(8-Cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methylacetophenone, 3-{[8-((2E)-3-phenylprop-2-enoyl)-5,7-dihydroxy-2,2-dimethyl(2H-chromen-6-yl)] methyl}-1-acetyl-2,4,6-trihydroxy-5-methylbenzene, 6-(3-Acetyl-2,4,6-trihydroxy-5-methylbenzyl)-2,2-dimethyl-8-(3-phenylpropenoyl)-2H-1-benzopyran-5,7-diol, D0R1JI, C30H28O8, C30-H28-O8, CID5281847, C085746, (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-on, (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one, 2-Propen-1-one, 1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-phenyl-, (E)-, 2-Propen-1-one, 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-, (E)-, 5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-acetylbenzyl)-8-cinnamoyl-1,2-chromene,

Complexity	921
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	516.178g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	516.546g/mol
Monoisotopic Mass	516.178g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	145A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.9

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited

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