NP-MRD: Showing NP-Card for Colossolactone G (NP0071052)

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Record Information

Version

2.0

Created at

2022-04-28 16:28:08 UTC

Updated at

2022-04-28 16:28:08 UTC

NP-MRD ID

NP0071052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colossolactone G

Description

Colossolactone G belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Colossolactone G is found in Ganoderma colossum (FR.) C.F.BAKER. Colossolactone G was first documented in 2008 (PMID: 18547117). Based on a literature review a small amount of articles have been published on colossolactone G (PMID: 24992637) (PMID: 33520685).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218282D          

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M  END

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M  END


  Mrv1652304282218282D          

 39 43  0  0  1  0            999 V2000
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   -3.0336    1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    1.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    3.5924    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 37  1  6  0  0  0
 18 38  1  1  0  0  0
 17 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0071052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@]1(O)CC3)[C@H]1CC=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O7/c1-18-8-10-25(38-28(18)35)19(2)24-17-26(37-20(3)33)31(7)23-13-15-32(36)22(9-11-27(34)39-29(32,4)5)16-21(23)12-14-30(24,31)6/h8-9,11,16,19,24-26,36H,10,12-15,17H2,1-7H3/t19-,24+,25+,26+,30+,31+,32-/m0/s1

> <INCHI_KEY>
XJXZBYGMEHOTKU-DXECQRJBSA-N

> <FORMULA>
C32H42O7

> <MOLECULAR_WEIGHT>
538.681

> <EXACT_MASS>
538.293053692

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.21458610585904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,13R,14R,16R,17R)-9-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.532506355333336

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.058270265387147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6481125859196606

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
148.74040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,13R,14R,16R,17R)-9-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.583   3.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.085   3.557   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.872   4.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.677   3.534   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.172   3.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.491   5.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.145   6.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.643   6.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.857   6.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.051   7.017   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.556   6.689   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.237   5.308   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.777   5.323   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.053   8.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.413   8.514   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.842   7.585   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.954   5.343   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.099   4.062   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.780   2.681   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.317   2.581   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.384   4.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.445   6.018   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.000   6.552   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.418   8.034   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.343   9.137   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.150   8.757   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.760  10.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.593   3.526   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.023   4.096   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.232   3.142   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.663   3.712   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.872   2.758   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.884   5.236   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.675   6.190   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.245   5.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.315   5.806   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.371   2.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.114   2.878   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.670   6.706   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10   16                                             
CONECT   10    9   11   14   15                                             
CONECT   11   10   12                                                       
CONECT   12   11    1   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    6   18   23   39                                             
CONECT   18   17   19   21   38                                             
CONECT   19   18   20                                                       
CONECT   20   19    5                                                       
CONECT   21   18   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29   37                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   29                                                       
CONECT   36   33                                                            
CONECT   37   28                                                            
CONECT   38   18                                                            
CONECT   39   17                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₇

Average Mass

538.6810 Da

Monoisotopic Mass

538.29305 Da

IUPAC Name

(9S,13R,14R,16R,17R)-9-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate

Traditional Name

(9S,13R,14R,16R,17R)-9-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@]1(O)CC3)[C@H]1CC=C(C)C(=O)O1

InChI Identifier

InChI=1S/C32H42O7/c1-18-8-10-25(38-28(18)35)19(2)24-17-26(37-20(3)33)31(7)23-13-15-32(36)22(9-11-27(34)39-29(32,4)5)16-21(23)12-14-30(24,31)6/h8-9,11,16,19,24-26,36H,10,12-15,17H2,1-7H3/t19-,24+,25+,26+,30+,31+,32-/m0/s1

InChI Key

XJXZBYGMEHOTKU-DXECQRJBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma colossum (FR.) C.F.BAKER	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Dihydropyranone
Pyran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	5.11	ALOGPS
logP	4.53	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.74 m³·mol⁻¹	ChemAxon
Polarizability	60.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00030004

Chemspider ID

23328640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44560614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

El Dine RS, El Halawany AM, Ma CM, Hattori M: Anti-HIV-1 protease activity of lanostane triterpenes from the vietnamese mushroom Ganoderma colossum. J Nat Prod. 2008 Jun;71(6):1022-6. doi: 10.1021/np8001139. Epub 2008 Jun 12. [PubMed:18547117 ]
Lakornwong W, Kanokmedhakul K, Kanokmedhakul S, Kongsaeree P, Prabpai S, Sibounnavong P, Soytong K: Triterpene lactones from cultures of Ganoderma sp. KM01. J Nat Prod. 2014 Jul 25;77(7):1545-53. doi: 10.1021/np400846k. Epub 2014 Jul 3. [PubMed:24992637 ]
Rangsinth P, Sillapachaiyaporn C, Nilkhet S, Tencomnao T, Ung AT, Chuchawankul S: Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach. J Tradit Complement Med. 2021 Mar;11(2):158-172. doi: 10.1016/j.jtcme.2020.12.002. Epub 2021 Jan 4. [PubMed:33520685 ]

Showing NP-Card for Colossolactone G (NP0071052)

MOL for NP0071052 (Colossolactone G)

3D MOL for NP0071052 (Colossolactone G)

3D SDF for NP0071052 (Colossolactone G)

3D-SDF for NP0071052 (Colossolactone G)

PDB for NP0071052 (Colossolactone G)

3D PDB for NP0071052 (Colossolactone G)

SMILES for NP0071052 (Colossolactone G)

INCHI for NP0071052 (Colossolactone G)

Structure for NP0071052 (Colossolactone G)

3D Structure for NP0071052 (Colossolactone G)