1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone
Basic information
- CAS
1063-77-0- Standard SMILES
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(=O)C5OC543)C12C- InChIKey
KPDOJFFZKAUIOE-UHFFFAOYSA-N- Molecular formula
- C28H34O9
- Average molar mass
- 514.6 g/mol
- Monoisotopic mass
- 514.22028266
Overview
Nomilin has been reported in Citrus japonica, Citrus reticulata, and other organisms with data available.
Names & identifiers
- Preferred name
- 1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone
- IUPAC
- [7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
- English name
- Nomilin
- Molecular formula
- C28H34O9
- Molecular weight
- 514.56
Names & synonyms
NSC2971341-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactoneMFCD00075979Nomilin [M+H]+1-(Acetyloxy)-1,2-dihydroobacunoic acid .epislon.-lactoneObacunoic acid, 1-(acetyloxy)-1,2-dihydro-, eta-lactoneorb1303925orb3140429DTXSID50909978s5045AKOS032962050EBC-615880
Show more names
NOMILINnormilinCCRIS 706NOMILIN(P)NOMILIN(RG)Nomilin(SH)Nomilin (~85%)fromcitrusseedsNOMILIN(P)(CALL)Nomilin USP/EP/BP
AS-15250AC-542/20644017[(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4.0^{2,8.0^{12,18]icosan-13-yl] acetate[7-(3-furyl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate1-(3-furyl)-4b,7,7,11a,13a-pentamethyl-3,5,9-trioxohexadecahydrooxireno[2',3':4,4a]isochromeno[6,5-g][2]benzoxepin-11-yl acetate7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosan-13-yl acetate8-(Furan-3-yl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4',5']pyrano[4',3':5,6]naphtho[2,1-c]oxepin-5-yl acetate
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Melting point
- 278 · 278-279°
- alpha
- 23 · D23 -95.7°
- Boiling point
- 657.7 · 657.7±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- InChIKey
- KPDOJFFZKAUIOE-WNGDLQANSA-N
- SMILES
- O1C(C)(C)[C@]2([H])CC(=O)[C@@]3(C)[C@@]45O[C@]4([H])C(=O)O[C@@H](C4C=COC=4)[C@]5(C)CC[C@]3([H])[C@@]2(C)[C@@H](OC(C)=O)CC1=O
- FDA UNII
- 753 K4T · DRM0753K4T
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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
- wgk
- 3
- hs_code
- 29322090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
UsesNomilin is a inducer of phase II detoxifying enzymes.
Additional notes
DefinitionChEBI: Nomilin is a limonoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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