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Record Information
Version2.0
Created at2022-09-07 03:31:35 UTC
Updated at2022-09-07 03:31:35 UTC
NP-MRD IDNP0243053
Secondary Accession NumbersNone
Natural Product Identification
Common Name18,19,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl benzoate
Description18,19,22,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-21-yl benzoate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. 18,19,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-21-yl benzoate is found in Centaurea horrida and Monteverdia spinosa. Based on a literature review very few articles have been published on 18,19,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-21-yl benzoate.
Structure
Thumb
Synonyms
ValueSource
18,19,22,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-21-yl benzoic acidGenerator
Chemical FormulaC43H49NO18
Average Mass867.8540 Da
Monoisotopic Mass867.29496 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(=O)C4=CC=CC=C4)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O
InChI Identifier
InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(61-38(51)27-14-11-10-12-15-27)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3
InChI KeyGUZYOIVTVCZZDW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Centaurea horridaLOTUS Database
Monteverdia spinosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Evoninate alkaloid
  • Terpene lactone
  • Agarofuran
  • Sesquiterpenoid
  • Benzoate ester
  • Pyridine carboxylic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Oxepane
  • Benzenoid
  • Monosaccharide
  • Pyridine
  • Monocyclic benzene moiety
  • Cyclic alcohol
  • Tetrahydrofuran
  • Tertiary alcohol
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73810568
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]