NP-MRD: Showing NP-Card for millewanin D (NP0027415)

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Record Information

Version

2.0

Created at

2021-06-19 19:34:51 UTC

Updated at

2021-06-29 23:53:31 UTC

NP-MRD ID

NP0027415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

millewanin D

Provided By

JEOL Database JEOL Logo

Description

millewanin D is found in Millettia pachycarpa and Millettia taiwaniana. millewanin D was first documented in 2004 (Ito, C., et al.). Based on a literature review very few articles have been published on 5,7-Dihydroxy-3-[4-hydroxy-3-(3,7-dimethyl-2,6-octadienyl)-5-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121343D          

 69 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192121343D          

 69 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0027415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C(=C([H])O2)C1=C([H])C(=C(O[H])C(=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O5/c1-18(2)7-6-8-20(5)10-12-22-14-23(13-21(29(22)33)11-9-19(3)4)25-17-35-27-16-24(31)15-26(32)28(27)30(25)34/h7,9-10,13-17,31-33H,6,8,11-12H2,1-5H3/b20-10+

> <INCHI_KEY>
VIPUDTLJTQPSIX-KEBDBYFISA-N

> <FORMULA>
C30H34O5

> <MOLECULAR_WEIGHT>
474.597

> <EXACT_MASS>
474.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41013204926617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
8.193720663333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.012773871352648

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.543718615479415

> <JCHEM_PKA_STRONGEST_BASIC>
-5.345635451191369

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
143.9711

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.056   3.413   2.916  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.735   3.844   2.342  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.555   3.553   3.235  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.553   4.440   1.147  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.589   4.814   0.120  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.342   4.144  -1.242  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.453   2.628  -1.218  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.846   2.094  -1.020  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.352   1.868  -1.390  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.246   0.367  -1.359  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.194  -0.116  -0.383  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.034  -0.587  -0.883  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.022  -1.102  -0.032  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.298  -1.599  -0.578  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.469  -1.202  -0.055  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.726  -1.576  -0.466  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.820  -2.447  -1.521  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.102  -2.824  -1.920  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -3.704  -2.987  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.528  -4.048  -3.345  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.153  -4.215  -3.662  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.875  -3.834  -3.259  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.827  -4.368  -3.961  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.704  -2.949  -2.187  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.366  -2.528  -1.740  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.373  -2.949  -2.327  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.762  -1.148   1.345  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.446  -0.665   1.879  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.681  -0.755   3.371  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.120  -2.132   3.792  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.458  -3.031   4.548  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.085  -4.362   4.874  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.917  -2.841   5.124  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.407  -0.142   1.004  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.569   0.336   1.546  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.244   3.938   3.858  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.904   3.609   2.259  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.044   2.337   3.119  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.661   4.083   4.187  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.606   3.861   2.786  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.490   2.480   3.441  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.535   4.705   0.858  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.540   5.901  -0.019  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.607   4.603   0.456  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.065   4.537  -1.968  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.356   4.452  -1.616  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.936   1.029  -1.244  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.548   2.612  -1.683  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.171   2.248   0.014  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.398   2.373  -1.553  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.191  -0.123  -1.108  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.999   0.023  -2.372  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.210  -0.567  -1.957  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.558  -0.512   0.776  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.976  -2.436  -1.405  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.486  -4.665  -4.095  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.264  -4.902  -4.495  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.992  -4.023  -3.570  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.497  -1.578   2.023  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.227  -0.428   3.888  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.448  -0.039   3.687  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.114  -2.393   3.427  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.467  -5.178   4.485  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.086  -4.468   4.442  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.177  -4.481   5.958  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.577  -3.650   4.795  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.389  -1.902   4.827  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.872  -2.857   6.218  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.873   1.076   0.992  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42                                                  
CONECT    5    6    4   43   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   47   48   49                                             
CONECT    9   10    7   50                                                  
CONECT   10   11    9   51   52                                             
CONECT   11   10   34   12                                                  
CONECT   12   11   13   53                                                  
CONECT   13   27   12   14                                                  
CONECT   14   25   15   13                                                  
CONECT   15   14   16   54                                                  
CONECT   16   17   15                                                       
CONECT   17   16   24   18                                                  
CONECT   18   19   17   55                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   56                                                       
CONECT   21   22   19   57                                                  
CONECT   22   23   21   24                                                  
CONECT   23   22   58                                                       
CONECT   24   25   17   22                                                  
CONECT   25   24   26   14                                                  
CONECT   26   25                                                            
CONECT   27   13   28   59                                                  
CONECT   28   29   27   34                                                  
CONECT   29   28   30   60   61                                             
CONECT   30   29   31   62                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   63   64   65                                             
CONECT   33   31   66   67   68                                             
CONECT   34   35   28   11                                                  
CONECT   35   34   69                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₅

Average Mass

474.5970 Da

Monoisotopic Mass

474.24062 Da

IUPAC Name

3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C(=C([H])O2)C1=C([H])C(=C(O[H])C(=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H34O5/c1-18(2)7-6-8-20(5)10-12-22-14-23(13-21(29(22)33)11-9-19(3)4)25-17-35-27-16-24(31)15-26(32)28(27)30(25)34/h7,9-10,13-17,31-33H,6,8,11-12H2,1-5H3/b20-10+

InChI Key

VIPUDTLJTQPSIX-KEBDBYFISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Millettia pachycarpa	LOTUS Database	35616633
Millettia taiwaniana	JEOL database	Ito, C., et al, J. Nat. Prod. 67, 1125 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
Monoterpenoid
1-benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	6.4	ALOGPS
logP	8.19	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.54	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.97 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10192775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580241

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ito, C., et al. (2004). Ito, C., et al, J. Nat. Prod. 67, 1125 (2004). J. Nat. Prod..

Showing NP-Card for millewanin D (NP0027415)

MOL for NP0027415 (millewanin D)

3D MOL for NP0027415 (millewanin D)

3D SDF for NP0027415 (millewanin D)

3D-SDF for NP0027415 (millewanin D)

PDB for NP0027415 (millewanin D)

3D PDB for NP0027415 (millewanin D)

SMILES for NP0027415 (millewanin D)

INCHI for NP0027415 (millewanin D)

Structure for NP0027415 (millewanin D)

3D Structure for NP0027415 (millewanin D)