Rottlerin

C₃₀H₂₈O₈CAS 82-08-6516.55 g/mol

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Alkene Ether Ketone Phenol

Properties

Molecular formula: C₃₀H₂₈O₈
Molar mass: 516.55 g/mol
Exact mass: 516.1784 Da
Melting point: 212 °C
logP: 5.40Crippen estimate
Polar surface area: 144.5 Å²
H-bond donors / acceptors: 5 / 8
Rotatable bonds: 6
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H413 May cause long lasting harmful effects to aquatic life100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P501

Identifiers

CAS number

82-08-6

SMILES

CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O

InChIKey

DEZFNHCVIZBHBI-ZHACJKMWSA-N

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+

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Names and synonyms

8 names

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)-
Acetophenone, 3′-[(8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2′,4′,6′-trihydroxy-5′-methyl-
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)-
(2E)-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
NSC 56346
NSC 94525
Mallotoxin
PKC-δ/PKC-θ inhibitor

Work with Rottlerin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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