NP-MRD: Showing NP-Card for (1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one (NP0251018)

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Record Information

Version

2.0

Created at

2022-09-07 14:04:01 UTC

Updated at

2022-09-07 14:04:02 UTC

NP-MRD ID

NP0251018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one

Description

Aspertryptanthrin C belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on Aspertryptanthrin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216042D          

 37 43  0  0  1  0            999 V2000
    2.9875   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8133    0.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2676   -0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 36 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072216042D          

 37 43  0  0  1  0            999 V2000
    2.9875   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0251018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C2N3[C@@H]4NC5=C(OC6=CC=C(C[C@H]7N=C(O)[C@@H](C[C@]4(O)C2=C1)N=C7O)C=C6)C=CC=C5C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22N4O6/c32-14-6-9-20-17(11-14)27(36)12-19-24(34)28-18(23(33)29-19)10-13-4-7-15(8-5-13)37-21-3-1-2-16-22(21)30-26(27)31(20)25(16)35/h1-9,11,18-19,26,30,32,36H,10,12H2,(H,28,34)(H,29,33)/t18-,19-,26+,27+/m1/s1

> <INCHI_KEY>
RWPVIQPHTUJTGF-QCOILQKOSA-N

> <FORMULA>
C27H22N4O6

> <MOLECULAR_WEIGHT>
498.495

> <EXACT_MASS>
498.153934444

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.456244153705896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,11S,25R)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2^{20,23}.1^{10,14}.0^{3,11}.0^{4,9}.0^{13,18}]dotriaconta-4(9),5,7,13,15,17,20,22,26,28,30-undecaen-32-one

> <JCHEM_LOGP>
1.6000617247647302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7558227697252442

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3254072844180635

> <JCHEM_PKA_STRONGEST_BASIC>
4.715962794391622

> <JCHEM_POLAR_SURFACE_AREA>
147.20999999999998

> <JCHEM_REFRACTIVITY>
132.6452

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,11S,25R)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2^{20,23}.1^{10,14}.0^{3,11}.0^{4,9}.0^{13,18}]dotriaconta-4(9),5,7,13,15,17,20,22,26,28,30-undecaen-32-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       5.577  -2.444   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.686  -1.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.181  -1.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.774  -2.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.195  -3.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.113  -2.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.792  -0.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.233  -0.089   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.077   1.368   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.781   1.616   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.252   0.194   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.658  -0.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.502  -1.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.046  -1.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.732   0.041   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.269   0.137   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.881   1.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.344   1.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.446   2.306   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.167   3.164   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.195   1.751   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.758   0.039   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      10.039  -0.957   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.066  -2.553   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.417  -3.293   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.705  -3.391   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.661  -4.662   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.094  -5.261   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.772  -6.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.308  -5.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.919  -3.933   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.338  -3.198   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.770  -3.767   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.755  -2.335   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       7.455  -2.542   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.623  -1.029   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.100  -0.801   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   10   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31    7                                                       
CONECT   35   26   36                                                       
CONECT   36   35   22   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₂N₄O₆

Average Mass

498.4950 Da

Monoisotopic Mass

498.15393 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC=C2N3[C@@H]4NC5=C(OC6=CC=C(C[C@H]7N=C(O)[C@@H](C[C@]4(O)C2=C1)N=C7O)C=C6)C=CC=C5C3=O

InChI Identifier

InChI=1S/C27H22N4O6/c32-14-6-9-20-17(11-14)27(36)12-19-24(34)28-18(23(33)29-19)10-13-4-7-15(8-5-13)37-21-3-1-2-16-22(21)30-26(27)31(20)25(16)35/h1-9,11,18-19,26,30,32,36H,10,12H2,(H,28,34)(H,29,33)/t18-,19-,26+,27+/m1/s1

InChI Key

RWPVIQPHTUJTGF-QCOILQKOSA-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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Diaryl ether
Diazanaphthalene
Quinazoline
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Benzenoid
Vinylogous amide
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Tertiary alcohol
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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

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

78441570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122386143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one (NP0251018)

MOL for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

3D MOL for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

3D SDF for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

3D-SDF for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

PDB for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

3D PDB for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

SMILES for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

INCHI for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

Structure for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)

3D Structure for NP0251018 ((1r,3s,11s,25r)-3,6,27,29-tetrahydroxy-19-oxa-10,12,26,28-tetraazaheptacyclo[23.2.2.2²⁰,²³.1¹⁰,¹⁴.0³,¹¹.0⁴,⁹.0¹³,¹⁸]dotriaconta-4,6,8,13(18),14,16,20,22,26,28,30-undecaen-32-one)