NP-MRD: Showing NP-Card for moluccensin V (NP0036836)

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Record Information

Version

2.0

Created at

2021-06-20 19:54:20 UTC

Updated at

2021-06-30 00:08:42 UTC

NP-MRD ID

NP0036836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

moluccensin V

Provided By

JEOL Database JEOL Logo

Description

moluccensin V is found in Xylocarpus moluccensis. moluccensin V was first documented in 2012 (Li, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121543D          

 68 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121543D          

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M  END
> <DATABASE_ID>
NP0036836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@@]2([H])C3=C([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)OC([H])([H])[C@]1(C([H])([H])[H])[C@]4([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O8/c1-14(29)35-25-17-9-16-18(28(4,23(17)32)20-11-21(30)34-13-27(20,25)3)5-7-26(2)19(16)10-22(31)36-24(26)15-6-8-33-12-15/h6,8-9,12,17-20,24-25H,5,7,10-11,13H2,1-4H3/t17-,18+,19+,20+,24+,25-,26-,27+,28-/m1/s1

> <INCHI_KEY>
UEHPJZRRCDVJGB-HNUYQWKHSA-N

> <FORMULA>
C28H32O8

> <MOLECULAR_WEIGHT>
496.556

> <EXACT_MASS>
496.20971799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.98773438953201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicos-11-en-14-yl acetate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.759825896666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.9263263894285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888728813807199

> <JCHEM_POLAR_SURFACE_AREA>
109.11

> <JCHEM_REFRACTIVITY>
125.59479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicos-11-en-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 73  0  0  0  0  0  0  0  0999 V2000
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 36 68  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.241  -1.830  -1.242  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.153  -1.573  -2.238  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.999  -2.192  -3.280  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.378  -0.525  -1.836  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.314  -0.128  -2.739  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.137  -1.129  -2.644  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.003  -1.873  -1.325  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.092  -1.618  -0.360  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.883  -0.438  -0.501  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.082   0.303   0.836  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.347  -0.636   2.006  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.258  -1.721   2.193  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.750  -2.644   3.339  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.131  -2.527   0.868  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.905  -3.637   1.060  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.225  -3.110   1.551  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.294  -3.569   1.163  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.166  -2.193   2.543  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.159  -1.153   2.506  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.242  -0.337   3.767  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.145   1.081   3.893  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.294   1.369   5.229  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.488   0.231   5.938  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.472  -0.794   5.051  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.502   0.550  -1.673  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.729   1.394  -2.068  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.159  -0.384  -2.832  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.862  -0.528  -3.829  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.789   1.415  -1.349  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.494   2.874  -0.973  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.721   3.696  -0.667  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.711   4.585   0.176  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.781   3.494  -1.482  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.108   2.148  -1.859  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.908   1.362  -2.434  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.485   2.060  -3.753  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.591  -2.860  -1.347  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.858  -1.708  -0.225  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.069  -1.139  -1.417  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.718  -0.152  -3.761  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.221  -1.878  -3.442  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.679  -2.722  -1.258  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.849  -0.901  -0.756  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.217   0.920   1.086  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.931   0.991   0.753  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.462  -0.041   2.920  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.319  -1.122   1.843  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.053  -2.063   4.217  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.625  -3.226   3.026  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.017  -3.350   3.673  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.093  -3.027   0.678  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.559  -4.381   1.786  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.062  -4.199   0.133  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.481  -0.486   1.695  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.990   1.810   3.109  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.293   2.285   5.804  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.636  -1.776   5.474  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.585   0.756  -2.319  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.054   2.060  -1.264  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.523   2.005  -2.954  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.259   0.974  -0.458  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.140   2.901  -0.080  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.042   3.404  -1.768  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.917   2.206  -2.597  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.526   1.672  -0.964  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.308   2.034  -4.479  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.235   3.115  -3.607  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.626   1.588  -4.233  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   35    6   40                                             
CONECT    6    7    5   27   41                                             
CONECT    7    8    6   42                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   43   25                                             
CONECT   10    9   11   44   45                                             
CONECT   11   12   10   46   47                                             
CONECT   12   19   13   11   14                                             
CONECT   13   12   48   49   50                                             
CONECT   14   15    8   12   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   12   18   20   54                                             
CONECT   20   19   21   24                                                  
CONECT   21   20   22   55                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24                                                       
CONECT   24   23   20   57                                                  
CONECT   25   26   29   27    9                                             
CONECT   26   25   58   59   60                                             
CONECT   27   28    6   25                                                  
CONECT   28   27                                                            
CONECT   29   30   35   61   25                                             
CONECT   30   29   31   62   63                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   35   33   64   65                                             
CONECT   35   34   29    5   36                                             
CONECT   36   35   66   67   68                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   19                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

RDKit          3D

68 73  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(Furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0,.0,.0,]henicos-11-en-14-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₂O₈

Average Mass

496.5560 Da

Monoisotopic Mass

496.20972 Da

IUPAC Name

(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicos-11-en-14-yl acetate

Traditional Name

(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicos-11-en-14-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@@]2([H])C3=C([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)OC([H])([H])[C@]1(C([H])([H])[H])[C@]4([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H32O8/c1-14(29)35-25-17-9-16-18(28(4,23(17)32)20-11-21(30)34-13-27(20,25)3)5-7-26(2)19(16)10-22(31)36-24(26)15-6-8-33-12-15/h6,8-9,12,17-20,24-25H,5,7,10-11,13H2,1-4H3/t17-,18+,19+,20+,24+,25-,26-,27+,28-/m1/s1

InChI Key

UEHPJZRRCDVJGB-HNUYQWKHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylocarpus moluccensis	JEOL database	Li, J., et al, J. Nat. Prod. 75, 1277 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Cyclohexenone
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Heteroaromatic compound
Furan
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.3	ALOGPS
logP	2.76	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.59 m³·mol⁻¹	ChemAxon
Polarizability	49.99 Å³	ChemAxon
Number of Rings	6	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

29214887

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

Li, J., et al. (2012). Li, J., et al, J. Nat. Prod. 75, 1277 (2012). J. Nat. Prod..

Showing NP-Card for moluccensin V (NP0036836)

MOL for NP0036836 (moluccensin V)

3D MOL for NP0036836 (moluccensin V)

3D SDF for NP0036836 (moluccensin V)

3D-SDF for NP0036836 (moluccensin V)

PDB for NP0036836 (moluccensin V)

3D PDB for NP0036836 (moluccensin V)

SMILES for NP0036836 (moluccensin V)

INCHI for NP0036836 (moluccensin V)

Structure for NP0036836 (moluccensin V)

3D Structure for NP0036836 (moluccensin V)