NP-MRD: Showing NP-Card for Himandridine (NP0139054)

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Record Information

Version

1.0

Created at

2022-06-29 19:37:30 UTC

Updated at

2022-06-29 19:37:30 UTC

NP-MRD ID

NP0139054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Himandridine

Description

HIMANDRIDINE belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. HIMANDRIDINE is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520492D          

 38 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004191520492D          

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  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 21 34  1  0  0  0  0
 25 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)CCC2C1C(OC(=O)C1=CC=CC=C1)C(C(=O)OC)=C1C3(O)CC4CC5C3CCC(C)N5C214

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO7/c1-15-9-10-18-20-13-17-14-29(18,35)26-23(28(34)37-3)25(38-27(33)16-7-5-4-6-8-16)22-19(30(17,26)31(15)20)11-12-21(32)24(22)36-2/h4-8,15,17-22,24-25,32,35H,9-14H2,1-3H3

> <INCHI_KEY>
QERMOAWMXXPSEU-UHFFFAOYSA-N

> <FORMULA>
C30H37NO7

> <MOLECULAR_WEIGHT>
523.626

> <EXACT_MASS>
523.257002535

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.11794297318662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 14-(benzoyloxy)-11,17-dihydroxy-16-methoxy-3-methyl-2-azahexacyclo[10.8.0.0¹,⁹.0²,⁷.0⁶,¹¹.0¹⁵,²⁰]icos-12-ene-13-carboxylate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.2228822729999997

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.33648712694944

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.652204842763037

> <JCHEM_PKA_STRONGEST_BASIC>
10.143291135169887

> <JCHEM_POLAR_SURFACE_AREA>
105.52999999999999

> <JCHEM_REFRACTIVITY>
138.15540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 14-(benzoyloxy)-11,17-dihydroxy-16-methoxy-3-methyl-2-azahexacyclo[10.8.0.0¹,⁹.0²,⁷.0⁶,¹¹.0¹⁵,²⁰]icos-12-ene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.320   1.775   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.900   1.181   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.674   2.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.870   3.641   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.291   4.236   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.645   4.575   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.224   3.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.029   2.453   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.254   1.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.086  -0.039   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.302  -0.984   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.091  -2.510   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.913  -3.503   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.307  -3.455   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.733  -2.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.949  -3.820   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.738  -5.346   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.312  -5.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.096  -4.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.652  -0.573   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.473   0.500   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.655   0.167   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.646  -0.997   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.788  -0.517   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.992   1.239   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.652   2.241   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.466   3.151   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.649   1.395   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.782   2.129   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.719   3.714   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.863   4.383   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.935   5.921   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.489   3.509   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.447   2.029   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.360  -2.085   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.905  -2.588   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.524  -3.094   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.231  -4.606   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   35                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27   34                                                  
CONECT   34   33    8   21   25                                             
CONECT   35   20   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₇NO₇

Average Mass

523.6260 Da

Monoisotopic Mass

523.25700 Da

IUPAC Name

methyl 14-(benzoyloxy)-11,17-dihydroxy-16-methoxy-3-methyl-2-azahexacyclo[10.8.0.0¹,⁹.0²,⁷.0⁶,¹¹.0¹⁵,²⁰]icos-12-ene-13-carboxylate

Traditional Name

methyl 14-(benzoyloxy)-11,17-dihydroxy-16-methoxy-3-methyl-2-azahexacyclo[10.8.0.0¹,⁹.0²,⁷.0⁶,¹¹.0¹⁵,²⁰]icos-12-ene-13-carboxylate

CAS Registry Number

Not Available

SMILES

COC1C(O)CCC2C1C(OC(=O)C1=CC=CC=C1)C(C(=O)OC)=C1C3(O)CC4CC5C3CCC(C)N5C214

InChI Identifier

InChI=1S/C30H37NO7/c1-15-9-10-18-20-13-17-14-29(18,35)26-23(28(34)37-3)25(38-27(33)16-7-5-4-6-8-16)22-19(30(17,26)31(15)20)11-12-21(32)24(22)36-2/h4-8,15,17-22,24-25,32,35H,9-14H2,1-3H3

InChI Key

QERMOAWMXXPSEU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Quinolidine
Indolizidine
Benzoyl
Azepane
Dicarboxylic acid or derivatives
Piperidine
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.21	ALOGPS
logP	2.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	55.12 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

229902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Himandridine (NP0139054)

MOL for NP0139054 (Himandridine)

3D MOL for NP0139054 (Himandridine)

3D SDF for NP0139054 (Himandridine)

3D-SDF for NP0139054 (Himandridine)

PDB for NP0139054 (Himandridine)

3D PDB for NP0139054 (Himandridine)

SMILES for NP0139054 (Himandridine)

INCHI for NP0139054 (Himandridine)

Structure for NP0139054 (Himandridine)

3D Structure for NP0139054 (Himandridine)