((1S,2S,5S,8R,10S,11R,15S)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate
Basic information
- CAS
28957-08-6- Standard SMILES
C=C1C(=O)[C@]23C(O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O- InChIKey
DJQLJZNVICMJRV-NJLSPPANSA-N- Molecular formula
- C22H30O7
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.19915329
Overview
CID 99618 has been reported in Isodon henryi, Isodon rugosus, and other organisms with data available.
Names & identifiers
- Preferred name
- ((1S,2S,5S,8R,10S,11R,15S)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate
- IUPAC
- [(1S,2S,5S,8R,10S,11R,15S)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
- English name
- lasiokaurin
- Molecular formula
- C22H30O7
- Molecular weight
- 406.47
Names & synonyms
RefChem:1048824((1S,2S,5S,8R,10S,11R,15S)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetateLasiodinNSC 250683Kaur-16-en-15-one, 1-(acetyloxy)-7,20-epoxy-6,7,14-trihydroxy-, (1alpha,6beta,7alpha,14R)-Oridonin 1-acetateLasiodin,Inhibitor,inhibit6,7,14-trihydroxy-15-oxo-7,20-epoxykaur-16-en-1-yl acetate(14R)-1α-Acetoxy-7α,20-epoxy-6β,7,14-trihydroxykaur-16-en-15-oneKaur-16-en-15-one, 1-(acetyloxy)-7,20-epoxy-6,7,14-trihydroxy-, (1α,6β,7α,14R)-(1S,4aR,5S,6S,6aR,9S,11aS,11bS,14R)-5,6,14-Trihydroxy-4,4-dimethyl-8-methylene-7-oxododecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-1-yl acetate
Database identifiers
- CAS
28957-08-6- PubChem CID
- 99618
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 820
Physicochemical properties
- Melting point
- 238 · 238-239℃
- Boiling point
- 588.005 · 588.005±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.381 · 1.381±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.838 · 10.838±0.70(predicted)
- form
- Solid
- color
- White to off-white
- InChIKey
- DJQLJZNVICMJRV-BTZXMRDLNA-N
- SMILES
- [C@@]123C(=O)C(=C)[C@]([H])(CC[C@@]1([H])[C@@]14CO[C@]2(O)[C@H]([C@]1([H])C(C)(C)CC[C@@H]4OC(=O)C)O)[C@H]3O |&1:0,5,9,11,14,16,17,24,30,r|
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesLasiokaurin is a diterpenoid compound isolated from Isodon lasiocarpus[1].
Additional notes
DefinitionChEBI: A natural product found in Isodon adenolomus.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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