NP-MRD: Showing NP-Card for Angeloylgomisin Q (NP0140409)

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Record Information

Version

2.0

Created at

2022-06-29 21:32:52 UTC

Updated at

2022-06-29 21:32:52 UTC

NP-MRD ID

NP0140409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Angeloylgomisin Q

Description

Angeloylgomisin Q belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Angeloylgomisin Q is found in Schisandra lancifolia. Angeloylgomisin Q was first documented in 2014 (PMID: 25423829). Based on a literature review a small amount of articles have been published on Angeloylgomisin Q (PMID: 32538675) (PMID: 29685366) (PMID: 26038132) (PMID: 29687144).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223322D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223322D          

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  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  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
  8 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 22 26  1  6  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(OC)=C2C(C[C@H](C)[C@](C)(O)[C@@H](OC(=O)C(\C)=C/C)C3=CC(OC)=C(OC)C(OC)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-11-15(2)28(30)38-27-18-14-20(33-6)24(35-8)26(37-10)22(18)21-17(12-16(3)29(27,4)31)13-19(32-5)23(34-7)25(21)36-9/h11,13-14,16,27,31H,12H2,1-10H3/b15-11-/t16-,27-,29-/m0/s1

> <INCHI_KEY>
RHABJANPSGWEFC-MRFZJNLZSA-N

> <FORMULA>
C29H38O9

> <MOLECULAR_WEIGHT>
530.614

> <EXACT_MASS>
530.251582804

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.686584571175146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,9S,10S)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-8-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.679469845333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67239228011572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3794956166773833

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
143.27219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9S,10S)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-8-yl (2Z)-2-methylbut-2-enoate

> <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       9.802   6.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.581   7.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.820   9.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.599  10.398   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.280   9.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.519  10.419   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.458   7.678   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.975   6.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.975   5.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.463   5.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.862   3.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.773   2.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.285   2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.886   4.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.346   4.361   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.948   2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.460   2.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.371   3.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.770   5.052   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.258   5.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.258   6.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.346   8.079   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.886   8.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.926   9.708   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.727   9.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.501   9.528   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.303   3.467   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.637   4.331   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.526   1.014   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.873   0.108   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.520   1.029   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.096  -0.611   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.402   1.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.857  -0.278   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.630   0.986   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.079   0.171   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.533   3.352   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.955   4.193   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22    8   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   18   28                                                       
CONECT   28   27                                                            
CONECT   29   17   30                                                       
CONECT   30   29                                                            
CONECT   31   16   32                                                       
CONECT   32   31                                                            
CONECT   33   13   34                                                       
CONECT   34   33                                                            
CONECT   35   12   36                                                       
CONECT   36   35                                                            
CONECT   37   11   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₉

Average Mass

530.6140 Da

Monoisotopic Mass

530.25158 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(OC)=C2C(C[C@H](C)[C@](C)(O)[C@@H](OC(=O)C(\C)=C/C)C3=CC(OC)=C(OC)C(OC)=C23)=C1

InChI Identifier

InChI=1S/C29H38O9/c1-11-15(2)28(30)38-27-18-14-20(33-6)24(35-8)26(37-10)22(18)21-17(12-16(3)29(27,4)31)13-19(32-5)23(34-7)25(21)36-9/h11,13-14,16,27,31H,12H2,1-10H3/b15-11-/t16-,27-,29-/m0/s1

InChI Key

RHABJANPSGWEFC-MRFZJNLZSA-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
Schisandra lancifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Anisole
Phenol ether
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

30825796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14992071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ying YM, Yu HF, Rao GW, Wang JW, Shan WG, Zhan ZJ: Dibenzocyclooctadiene lignans from the stems of Schisandra sphaerandra. Nat Prod Res. 2020 Jun 15:1-8. doi: 10.1080/14786419.2020.1779268. [PubMed:32538675 ]
Zhang AH, Yu JB, Sun H, Kong L, Wang XQ, Zhang QY, Wang XJ: Identifying quality-markers from Shengmai San protects against transgenic mouse model of Alzheimer's disease using chinmedomics approach. Phytomedicine. 2018 Jun 1;45:84-92. doi: 10.1016/j.phymed.2018.04.004. Epub 2018 Apr 3. [PubMed:29685366 ]
Tao S, Liang XY, Wang Y, Wang Y: [Screening of active compounds with myocardial protective effects from Tongmai Yangxin pill]. Zhejiang Da Xue Xue Bao Yi Xue Ban. 2015 Mar;44(2):145-53. doi: 10.3785/j.issn.1008-9292.2015.03.005. [PubMed:26038132 ]
Szopa A, Klimek-Szczykutowicz M, Kokotkiewicz A, Maslanka A, Krol A, Luczkiewicz M, Ekiert H: Phytochemical and biotechnological studies on Schisandra chinensis cultivar Sadova No. 1-a high utility medicinal plant. Appl Microbiol Biotechnol. 2018 Jun;102(12):5105-5120. doi: 10.1007/s00253-018-8981-x. Epub 2018 Apr 23. [PubMed:29687144 ]
An KL, Li DK, Zhou DZ, Ye ZL, Guo QS: [Influlance of different drying methods on quality of Schisandrae Chinensis Fructus]. Zhongguo Zhong Yao Za Zhi. 2014 Aug;39(15):2900-6. [PubMed:25423829 ]

Showing NP-Card for Angeloylgomisin Q (NP0140409)

MOL for NP0140409 (Angeloylgomisin Q)

3D MOL for NP0140409 (Angeloylgomisin Q)

3D SDF for NP0140409 (Angeloylgomisin Q)

3D-SDF for NP0140409 (Angeloylgomisin Q)

PDB for NP0140409 (Angeloylgomisin Q)

3D PDB for NP0140409 (Angeloylgomisin Q)

SMILES for NP0140409 (Angeloylgomisin Q)

INCHI for NP0140409 (Angeloylgomisin Q)

Structure for NP0140409 (Angeloylgomisin Q)

3D Structure for NP0140409 (Angeloylgomisin Q)