NP-MRD: Showing NP-Card for 4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate (NP0306275)

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Record Information

Version

2.0

Created at

2022-09-10 22:38:54 UTC

Updated at

2022-09-10 22:38:54 UTC

NP-MRD ID

NP0306275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate

Description

4,16,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-10-yl acetate belongs to the class of organic compounds known as hetisine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hetisine skeleton, which is a heptacyclic compound with an additional N-C-6 bond as compared with the hetidine-type, and thus, is one of most complex entries in the atisane-class. Based on a literature review very few articles have been published on 4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-10-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309112200382D          

 28 34  0  0  0  0            999 V2000
   -1.1906    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    1.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -3.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
  8 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
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END


  Mrv1652309112200382D          

 28 34  0  0  0  0            999 V2000
   -1.1906    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    1.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -3.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -0.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
  8 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
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2C3N4CC5(C)C6C4(O)CC22CC(=C)C1C(O)C2C36CCC5O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO5/c1-9-6-20-7-22(27)18-19(3)8-23(22)17-13(20)15(28-10(2)24)12(9)14(26)16(20)21(17,18)5-4-11(19)25/h11-18,25-27H,1,4-8H2,2-3H3

> <INCHI_KEY>
KLDNQFXMBMDPMZ-UHFFFAOYSA-N

> <FORMULA>
C22H29NO5

> <MOLECULAR_WEIGHT>
387.476

> <EXACT_MASS>
387.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91164130735339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-yl acetate

> <JCHEM_LOGP>
-0.8584679623333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.29074319974178

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.926791948719718

> <JCHEM_PKA_STRONGEST_BASIC>
7.738940805651901

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
99.08900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.223   0.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.718   0.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.494   1.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.091   1.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.661   1.913   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.216   1.158   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.130   2.398   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.379  -0.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.548  -1.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.229  -2.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.161  -2.019   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.329  -0.655   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.900  -1.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.395  -0.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.202  -1.746   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.302  -3.282   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.021  -4.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.120  -5.674   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.360  -3.455   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.056  -0.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.370  -0.066   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.309   1.473   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.138   0.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.803   0.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.497   1.091   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.131   0.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.002  -0.619   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.477  -1.061   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14   23                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10   11   27                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    2   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    4   24                                                  
CONECT   24   23   13    8   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   68    0
END

View in JSmol

Synonyms

Value	Source
4,16,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0,.0,.0,.0,.0,]nonadecan-10-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₉NO₅

Average Mass

387.4760 Da

Monoisotopic Mass

387.20457 Da

IUPAC Name

4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-yl acetate

Traditional Name

4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2C3N4CC5(C)C6C4(O)CC22CC(=C)C1C(O)C2C36CCC5O

InChI Identifier

InChI=1S/C22H29NO5/c1-9-6-20-7-22(27)18-19(3)8-23(22)17-13(20)15(28-10(2)24)12(9)14(26)16(20)21(17,18)5-4-11(19)25/h11-18,25-27H,1,4-8H2,2-3H3

InChI Key

KLDNQFXMBMDPMZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hetisine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hetisine skeleton, which is a heptacyclic compound with an additional N-C-6 bond as compared with the hetidine-type, and thus, is one of most complex entries in the atisane-class.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Hetisine-type diterpenoid alkaloids

Alternative Parents

Substituents

Hetisine-type diterpenoid alkaloid
Azaspirodecane
Quinolizidine
Indole or derivatives
Alkaloid or derivatives
Indolizidine
Isoindoline
Isoindole or derivatives
Azepane
N-alkylpyrrolidine
Piperidine
Cyclic alcohol
Pyrrolidine
Carboxylic acid ester
Hemiaminal
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.86	ChemAxon
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.09 m³·mol⁻¹	ChemAxon
Polarizability	40.91 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

74430054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate (NP0306275)

MOL for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

3D MOL for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

3D SDF for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

3D-SDF for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

PDB for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

3D PDB for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

SMILES for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

INCHI for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

Structure for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)

3D Structure for NP0306275 (4,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-10-yl acetate)