ChemFOnt: Showing chemical card for Nummularine B (CFc000010579)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:04 UTC

Chemfont ID

CFc000010579

Molecule Identification

Common Name

Nummularine B

Definition

Nummularine B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Nummularine B is a very strong basic compound (based on its pKa). Nummularine B is found in fruits. Nummularine B is an alkaloid from the stem bark of Zizyphus jujuba (Chinese date).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acide formique	ChEBI
Ameisensaeure	ChEBI
Aminic acid	ChEBI
Bilorin	ChEBI
Formylic acid	ChEBI
H-COOH	ChEBI
HCO2H	ChEBI
HCOOH	ChEBI
Hydrogen carboxylic acid	ChEBI
Methanoic acid	ChEBI
Methoic acid	ChEBI
Aminate	Generator
Formylate	Generator
Hydrogen carboxylate	Generator
Methanoate	Generator
Methoate	Generator
Formate	Generator
Add-F	HMDB
Ameisensaure	HMDB
Collo-bueglatt	HMDB
Collo-didax	HMDB
Formira	HMDB
Formisoton	HMDB
Methanoic acid monomer	HMDB
Myrmicyl	HMDB
Sodium formate	HMDB
Sybest	HMDB
Wonderbond hardener m 600l	HMDB
Calcium formate	HMDB
Cobalt(II) formate dihydrate	HMDB
Formic acid, aluminum salt	HMDB
Formic acid, copper salt	HMDB
Formic acid, cromium (+3) salt	HMDB
Lithium formate	HMDB
Ammonium formate	HMDB
Formic acid, ammonium (4:1) salt	HMDB
Formic acid, ammonium salt	HMDB
Formic acid, calcium salt	HMDB
Formic acid, copper (+2) salt	HMDB
Formic acid, lead (+2) salt	HMDB
Formic acid, lead salt	HMDB
Formic acid, nickel salt	HMDB
Formic acid, potassium salt	HMDB
Formic acid, strontium salt	HMDB
Mafusol	HMDB
Ammonium tetraformate	HMDB
Formic acid, 14C-labeled	HMDB
Formic acid, cobalt (+2) salt	HMDB
Formic acid, copper, ammonium salt	HMDB
Formic acid, sodium salt	HMDB
Formic acid, sodium salt, 14C-labeled	HMDB
Formic acid, ammonium (2:1) salt	HMDB
Formic acid, cadmium salt	HMDB
Formic acid, cesium salt	HMDB
Formic acid, copper, nickel salt	HMDB
Formic acid, cromium (+3), sodium (4:1:1) salt	HMDB
Formic acid, lithium salt	HMDB
Formic acid, magnesium salt	HMDB
Formic acid, nickel (+2) salt	HMDB
Formic acid, rubidium salt	HMDB
Formic acid, sodium salt, 13C-labeled	HMDB
Formic acid, thallium (+1) salt	HMDB
Formic acid, zinc salt	HMDB
Nickel formate dihydrate	HMDB
Aluminum formate	HMDB
Potassium formate	HMDB
Strontium formate	HMDB
Lead formate	HMDB
Nickel formate	HMDB
Chromic formate	HMDB
Cobaltous formate	HMDB
Cupric formate	HMDB
Magnesium formate	HMDB
Zinc formate	HMDB
Daechuine S27	HMDB
N-Demethylamphibine H	HMDB
N-{1-[(13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propanimidate	Generator

Chemical Formula

C₃₂H₄₁N₅O₆

Average Molecular Weight

591.6978

Monoisotopic Molecular Weight

591.305684069

IUPAC Name

(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propimidic acid

Traditional Name

CAS Registry Number

53947-96-9

SMILES

CNC(C)C(\O)=N\C(C(C)C)C(=O)N1CCC2OC3=CC=C(OC)C(=C3)\C=C\N=C(O)/C(CC3=CC=CC=C3)\N=C(O)/C12

InChI Identifier

InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13+

InChI Key

ZAVCUVYFGQXSRX-FYWRMAATSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:30751 )
Straight chain fatty acids (C00058 )
Saturated fatty acids (C00058 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029334)
Cytoplasm (HMDB: HMDB0029334)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029334)

Source

Endogenous

Endogenous (HMDB: HMDB0029334)

Plant

Plant (HMDB: HMDB0029334)

Exogenous

Food

Food (HMDB: HMDB0029334)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029334)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	2.83	ALOGPS
logP	1.28	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	8.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.2 m³·mol⁻¹	ChemAxon
Polarizability	61.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon