Karwinskia toxin T-544
Basic information
- CAS
56678-09-2- Standard SMILES
COc1cc(OC)c2c(O)c3c(c(-c4ccc5cc6c(c(O)c5c4O)C(=O)CC(C)(O)C6)c2c1)CC(C)OC3C- InChIKey
OFXNQLFWWFUNRK-UHFFFAOYSA-N- Molecular formula
- C32H32O8
- Average molar mass
- 544.6 g/mol
- Monoisotopic mass
- 544.20971797
Overview
Karwinskia toxin T-544 has been reported in Karwinskia humboldtiana with data available.
Names & identifiers
- Preferred name
- Karwinskia toxin T-544
- IUPAC
- 3,8,9-trihydroxy-7-(10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-3-methyl-2,4-dihydroanthracen-1-one
- English name
- Karwinskia toxin T-544
- Molecular formula
- C32H32O8
- Molecular weight
- 544.59
Names & synonyms
Karwinskia toxin T-54456678-09-2T-544Toxin 544, Karwinskia3,8,9-trihydroxy-7-(10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-3-methyl-2,4-dihydroanthracen-1-one3,8,9-trihydroxy-7-(10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo(g)isochromen-5-yl)-3-methyl-2,4-dihydroanthracen-1-oneRefChem:151002TullidinolNSC235814T-544 toxinToxin T 544T544
Show more names
TOXINT-5447-(3,4-Dihydro-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-1H-naphtho[2,3-c]pyran-5-yl)-3,4-dihydro-3,8,9-trihydroxy-3-methyl-1(2H)-anthracenone1(2H)-Anthracenone, 7-[(1R,3S)-3,4-dihydro-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-1H-naphtho[2,3-c]pyran-5-yl]-3,4-dihydro-3,8,9-trihydroxy-3-methyl-, (7S)- (9CI)
T 5443,8,9-Trihydroxy-7-(10-hydroxy-7,9-dimethoxy-1,3-dimethylbenzo[g]isochroman-5-yl)-3-methyl-2,3,4-trihydroanthracen-1-oneSCHEMBL41949492DTXSID90972126NSC 235814NSC-2358141(2H)-Anthracenone, 3,4-dihydro-7-(3,4-dihydro-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-1H-naphtho(2,3-c)pyran-5-yl)-3,8,9-trihydroxy-3-methyl-1(2H)-Anthracenone, 7-(3,4-dihydro-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-1H-naphtho(2,3-c)pyran-5-yl)-3,4-dihydro-3,8,9-trihydroxy-3-methyl-
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 944
Physicochemical properties
- Boiling point
- 723.414 · 723.414±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.5 · 4.500±0.40(predicted)
- Toxicity
- 120 mg/kg · LDLo oral in mouse: 120mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LDLo oral in mouse: 120mg/kg
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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