Np mrd loader

Record Information
Version2.0
Created at2022-09-09 23:14:47 UTC
Updated at2024-09-12 21:02:49 UTC
NP-MRD IDNP0291950
Secondary Accession NumbersNone
Natural Product Identification
Common Name(7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione
Description(7E,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on (7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e,20e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H45NO9
Average Mass623.7430 Da
Monoisotopic Mass623.30943 Da
IUPAC Name(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20E)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
Traditional Name(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20E)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
CAS Registry NumberNot Available
SMILES
[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=C(/[H])\C(\[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])=C(C3=O)C([H])([H])[H]
InChI Identifier
InChI=1/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10+,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/s2
InChI KeyYIELQFCSZNNHLS-RMCDBTAXNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Aryl ketone
  • Quinone
  • Vinylogous acid
  • Cyclic carboximidic acid
  • Secondary alcohol
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Polyol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • 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
logP3.23ChemAxon
pKa (Strongest Acidic)5.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity175.5 m³·mol⁻¹ChemAxon
Polarizability65.83 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]