NP-MRD: Showing NP-Card for Wallichinine (NP0140455)

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Record Information

Version

2.0

Created at

2022-06-29 21:35:13 UTC

Updated at

2022-06-29 21:35:13 UTC

NP-MRD ID

NP0140455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wallichinine

Description

Wallichinine belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Wallichinine is found in Piper hymenophyllum and Piper kadsura. Wallichinine was first documented in 2010 (PMID: 20394289). Based on a literature review a small amount of articles have been published on Wallichinine (PMID: 30136489) (PMID: 27508017).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223352D          

 27 28  0  0  0  0            999 V2000
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   -1.3087   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -4.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6515    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3162    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4963   -0.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
M  END

     RDKit          3D

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  2  1  2  3
  4 26  1  0
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M  END


  Mrv1652306292223352D          

 27 28  0  0  0  0            999 V2000
   -2.0232   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3087   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -4.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6515    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(\C=C(/C)C2(OC)C=C(CC=C)C(=O)C=C2OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+

> <INCHI_KEY>
VKYZYTYFGUQBLS-RVDMUPIBSA-N

> <FORMULA>
C22H26O5

> <MOLECULAR_WEIGHT>
370.445

> <EXACT_MASS>
370.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.75990186350988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.6609207086666675

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0166934756018655

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
108.82259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.777  -2.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.443  -1.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.109  -2.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.109  -4.216   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.224  -4.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.224  -6.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.109  -7.296   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.443  -6.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.443  -4.986   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.109  -8.836   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.443  -9.606   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.558  -7.296   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.558  -8.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.443  -0.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.960  -0.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.949   0.546   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.423   1.993   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.413   3.173   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.906   2.261   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.916   1.081   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.400   1.348   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.590   0.169   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.466   0.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.456   1.458   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.973   1.191   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.926  -0.634   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.400  -2.081   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12                                                            
CONECT   14    2   15   20   26                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   14   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
Wallichinine D	MeSH

Chemical Formula

C₂₂H₂₆O₅

Average Mass

370.4450 Da

Monoisotopic Mass

370.17802 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(\C=C(/C)C2(OC)C=C(CC=C)C(=O)C=C2OC)C=C1

InChI Identifier

InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+

InChI Key

VKYZYTYFGUQBLS-RVDMUPIBSA-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

Species Name	Source	Reference
Piper hymenophyllum	LOTUS Database	35616633
Piper kadsura	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous ester
Cyclic ketone
Ketone
Ether
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

4474642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Duan S, Zhang P, Yu P: [Neolignans and lignan from Piper wallichii]. Zhongguo Zhong Yao Za Zhi. 2010 Jan;35(2):180-2. doi: 10.4268/cjcmm20100213. [PubMed:20394289 ]
Xin H, Peng Z, Jiang D, Fu Q, Jin Y, Liang X: [Separation and purification of compounds from piper kadsura using preparative reversed-phase liquid chromatography and preparative supercritical fluid chromatography]. Se Pu. 2018 May 8;36(5):474-479. doi: 10.3724/SP.J.1123.2017.11054. [PubMed:30136489 ]
Lv M, Qiu JG, Zhang WJ, Jiang QW, Qin WM, Yang Y, Zheng DW, Chen Y, Huang JR, Wang K, Wei MN, Cheng KJ, Shi Z: Wallichinine reverses ABCB1-mediated cancer multidrug resistance. Am J Transl Res. 2016 Jul 15;8(7):2969-80. eCollection 2016. [PubMed:27508017 ]

Showing NP-Card for Wallichinine (NP0140455)

MOL for NP0140455 (Wallichinine)

3D MOL for NP0140455 (Wallichinine)

3D SDF for NP0140455 (Wallichinine)

3D-SDF for NP0140455 (Wallichinine)

PDB for NP0140455 (Wallichinine)

3D PDB for NP0140455 (Wallichinine)

SMILES for NP0140455 (Wallichinine)

INCHI for NP0140455 (Wallichinine)

Structure for NP0140455 (Wallichinine)

3D Structure for NP0140455 (Wallichinine)