Basic information
- CAS
28894-73-7- Standard SMILES
CC(O)C(=O)OC1C2CCC3C(C)(O)C4C5OC5C(C)(C)C4(O)C(O)CC13CC2(C)O- InChIKey
PTPFNNBWQYPEKV-UHFFFAOYSA-N- Molecular formula
- C23H36O8
- Average molar mass
- 440.5 g/mol
- Monoisotopic mass
- 440.24101811
Overview
Asebotoxin III has been reported in Pieris japonica with data available.
Names & identifiers
- Preferred name
- asebotoxin III
- IUPAC
- (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 2-hydroxypropanoate
- English name
- asebotoxin III
- Molecular formula
- C23H36O8
- Molecular weight
- 440.53
Names & synonyms
Asebotoxin III28894-73-7acebotoxin III(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 2-hydroxypropanoate(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecan-17-yl) 2-hydroxypropanoateRefChem:114501grayanotoxane-5,610,14,16-pentol, 2,3-epoxy-,14-(2-hydroxypropanoate), (2beta,3beta,6beta,14R)-BRN 56476345,6,10,16-tetrahydroxy-2,3-epoxygrayanotoxan-14-yl 2-hydroxypropanoateorb1698324DTXSID00951528AKOS040750591
Show more names
(14R)-2β,3β-Epoxygrayanotoxane-5,6β,10,14,16-pentaol 14-(2-hydroxypropanoate)
Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 14-(2-hydroxypropanoate), (2beta,3beta,6beta,14R)-Lactic acid, 2,3-epoxytetradecahydro-4,8,11,11a-tetrahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aH-cyclopenta(b)heptalen-12-yl ester, (2R,3S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-T30156
Database identifiers
- CAS
28894-73-7- PubChem CID
- 115156
- DTXSID
DTXSID00951528
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 815
Physicochemical properties
- Melting point
- 258 · 258-260 °C
- Boiling point
- 602.308 · 602.308±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.4 · 1.400±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.003 · 13.003±0.20(predicted)
Chemistry & industry
Applications
DescriptionAsebotoxin III is a diterpenoid isolated from the leaves of Asebi, Pieris japonica.
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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