NP-MRD: Showing NP-Card for goondicone J (NP0351280)

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Record Information

Version

2.0

Created at

2025-07-07 01:49:19 UTC

Updated at

2026-03-20 19:35:11 UTC

NP-MRD ID

NP0351280

Natural Product DOI

https://doi.org/10.57994/4271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

goondicone J

Description

Based on a literature review very few articles have been published on goondicone J.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01102318592D          

 28 32  0  0  1  0            999 V2000
    1.9677    0.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    2.6166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1061    3.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    2.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7917    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    1.2496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0421    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    3.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    4.0668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
  7 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END


  Mrv2104 01102318592D          

 28 32  0  0  1  0            999 V2000
    1.9677    0.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    2.6166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1061    3.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    2.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7917    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    1.2496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0421    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    3.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    4.0668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
  7 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC[C@]1([H])C(=O)C1=C(O)C3=C(C=C1[C@H]2O)C(Cl)=C(O)C1=C3CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClNO5/c20-14-8-4-9-12(16(23)7-3-1-2-6(7)15(9)22)17(24)11(8)10-5-21-19(26)13(10)18(14)25/h4,6-7,15,22,24-25H,1-3,5H2,(H,21,26)/t6-,7+,15+/m1/s1

> <INCHI_KEY>
WLETUUCCWOWUNM-NVZATHNXSA-N

> <FORMULA>
C19H16ClNO5

> <MOLECULAR_WEIGHT>
373.79

> <EXACT_MASS>
373.0717003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.874867880001254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(14S,15R,19S)-10-chloro-2,9,14-trihydroxy-6-azapentacyclo[11.7.0.0^{3,11}.0^{4,8}.0^{15,19}]icosa-1,3(11),4(8),9,12-pentaene-7,20-dione

> <JCHEM_LOGP>
3.051049919333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.281871680396257

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.984084485161932

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8974501957508711

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
95.43359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(14S,15R,19S)-10-chloro-2,9,14-trihydroxy-6-azapentacyclo[11.7.0.0^{3,11}.0^{4,8}.0^{15,19}]icosa-1,3(11),4(8),9,12-pentaene-7,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-23         0                                  
HETATM    1  O   UNK     0       3.673   0.988   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.021   2.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.495   2.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.843   4.436   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.316   4.884   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.665   6.384   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.441   3.833   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       8.945   5.288   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       8.093   2.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.412   1.538   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.575   2.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.976   3.965   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       6.968   3.384   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       6.620   1.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.271   0.384   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.718   5.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.245   5.039   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.896   3.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.423   3.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.298   4.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.050   3.398   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.758   1.886   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.771   1.696   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.444   4.051   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.647   5.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.478   6.695   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.120   6.091   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       2.468   7.591   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10   13   14                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9                                                            
CONECT   14    9    3   15                                                  
CONECT   15   14                                                            
CONECT   16    4   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17    2   19                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   21                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   17   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆ClNO₅

Average Mass

373.7900 Da

Monoisotopic Mass

373.07170 Da

IUPAC Name

(14S,15R,19S)-10-chloro-2,9,14-trihydroxy-6-azapentacyclo[11.7.0.0^{3,11}.0^{4,8}.0^{15,19}]icosa-1,3(11),4(8),9,12-pentaene-7,20-dione

Traditional Name

(14S,15R,19S)-10-chloro-2,9,14-trihydroxy-6-azapentacyclo[11.7.0.0^{3,11}.0^{4,8}.0^{15,19}]icosa-1,3(11),4(8),9,12-pentaene-7,20-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC[C@]1([H])C(=O)C1=C(O)C3=C(C=C1[C@H]2O)C(Cl)=C(O)C1=C3CNC1=O

InChI Identifier

InChI=1S/C19H16ClNO5/c20-14-8-4-9-12(16(23)7-3-1-2-6(7)15(9)22)17(24)11(8)10-5-21-19(26)13(10)18(14)25/h4,6-7,15,22,24-25H,1-3,5H2,(H,21,26)/t6-,7+,15+/m1/s1

InChI Key

WLETUUCCWOWUNM-NVZATHNXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	The University of Queensland	Jianying Han	2025-07-07	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	The University of Queensland	Jianying Han	2025-07-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	The University of Queensland	Jianying Han	2025-07-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	The University of Queensland	Jianying Han	2025-07-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	The University of Queensland	Jianying Han	2025-07-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	The University of Queensland	Jianying Han	2025-07-07	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinomadura		Not Available

Chemical Taxonomy

Classification

Not classified

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	3.05	ChemAxon
pKa (Strongest Acidic)	5.98	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	95.43 m³·mol⁻¹	ChemAxon
Polarizability	36.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for goondicone J (NP0351280)

MOL for NP0351280 (goondicone J)

3D MOL for NP0351280 (goondicone J)

3D SDF for NP0351280 (goondicone J)

3D-SDF for NP0351280 (goondicone J)

PDB for NP0351280 (goondicone J)

3D PDB for NP0351280 (goondicone J)

SMILES for NP0351280 (goondicone J)

INCHI for NP0351280 (goondicone J)

Structure for NP0351280 (goondicone J)

3D Structure for NP0351280 (goondicone J)