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Showing NP-Card for Salvianolic acid G (NP0339397)

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Record Information
Version2.0
Created at2024-09-11 21:38:08 UTC
Updated at2024-09-11 21:38:09 UTC
NP-MRD IDNP0339397
Secondary Accession NumbersNone
Natural Product Identification
Common NameSalvianolic acid G
DescriptionSalvianolic acid G is also known as salvianolate g. Salvianolic acid G was first documented in 2018 (PMID: 29730337). Based on a literature review very few articles have been published on Salvianolic acid G (PMID: 38354732).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339397 (Salvianolic acid G)


  Mrv2104 05272300102D          

 30 31  0  0  0  0            999 V2000
   -2.4161    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 14  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
Download

3D MOL for NP0339397 (Salvianolic acid G)

Download
3D SDF for NP0339397 (Salvianolic acid G)

  Mrv2104 05272300102D          

 30 31  0  0  0  0            999 V2000
   -2.4161    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 14  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+

> <INCHI_KEY>
KFCMFABBVSIHTB-ZZXKWVIFNA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.354

> <EXACT_MASS>
418.08999678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1166541818674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
2.641874570333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.678479096003786

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.999395018604217

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289161667388829

> <JCHEM_POLAR_SURFACE_AREA>
181.82

> <JCHEM_REFRACTIVITY>
102.2577

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339397 (Salvianolic acid G)
Download
PDB for NP0339397 (Salvianolic acid G)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.510   3.740   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.844   2.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.844   1.430   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.510   0.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.176   1.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.176   2.970   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.843   3.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.509   2.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.825   3.740   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.158   2.970   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.825   5.280   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.492   3.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.826   2.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.159   3.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.492   5.280   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.826   6.050   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.158   6.050   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.493   6.050   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.159   5.280   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.493   2.970   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.827   3.740   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.827   5.280   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.160   6.050   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.160   2.970   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.177   0.660   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.177   3.740   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.510   5.280   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.176   6.050   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.176   7.590   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.843   5.280   0.000  0.00  0.00           O+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3   26                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   19   20                                                  
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19   22                                                       
CONECT   19   14   18                                                       
CONECT   20   14   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   18   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25    3                                                            
CONECT   26    2                                                            
CONECT   27    1   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

Download
3D PDB for NP0339397 (Salvianolic acid G)
Download
SMILES for NP0339397 (Salvianolic acid G)
OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O
Download
INCHI for NP0339397 (Salvianolic acid G)
InChI=1/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+
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View in JSmol
Synonyms
ValueSource
Salvianolate gGenerator
Chemical FormulaC20H18O10
Average Mass418.3540 Da
Monoisotopic Mass418.09000 Da
IUPAC Name2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid
Traditional Name2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O
InChI Identifier
InChI=1/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+
InChI KeyKFCMFABBVSIHTB-ZZXKWVIFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.64ChemAxon
pKa (Strongest Acidic)3ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity102.26 m³·mol⁻¹ChemAxon
Polarizability39.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wang YQ, Zhuang G, Li SJ: Multiple on-line screening and identification methods for hydroxyl radical scavengers in Yudanshen. J Pharm Biomed Anal. 2018 Jul 15;156:278-283. doi: 10.1016/j.jpba.2018.04.043.  Epub 2018 Apr 27. [PubMed:29730337  ] 
  2. Xu T, Li X, Sun G, Wei W, Huo J, Wang W: Identifying chemical markers in wine-processed Salvia miltiorrhiza using ultrahigh-performance liquid chromatography-quadrupole-time-of-flight-tandem mass spectrometry. Biomed Chromatogr. 2024 May;38(5):e5842. doi: 10.1002/bmc.5842. Epub 2024 Feb 14. [PubMed:38354732  ]