NP-MRD: Showing NP-Card for Jodrellin T (NP0071380)

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Record Information

Version

2.0

Created at

2022-04-28 16:45:46 UTC

Updated at

2022-04-28 16:45:47 UTC

NP-MRD ID

NP0071380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jodrellin T

Description

Jodrellin T belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Jodrellin T is found in Scutellaria galericulata and Scutellaria strigillosa. Based on a literature review very few articles have been published on Jodrellin T.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218452D          

 39 44  0  0  1  0            999 V2000
    3.3381    2.0633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2949    1.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0425    3.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2660    1.4691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8024    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    3.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7 38  1  0  0  0  0
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  7 39  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282218452D          

 39 44  0  0  1  0            999 V2000
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    0.8831    5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  1  0  0  0
 12 21  1  6  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 37  1  1  0  0  0
  1 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0071380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1[C@@H]2C[C@]3(CO3)[C@@]3([C@H](C[C@@H](C)[C@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)[C@@H]13)OC(C)=O)[C@@H](OC(C)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O10/c1-7-14(2)24(32)39-22-19-12-28(13-34-28)29(26(37-19)36-17(5)31)21(35-16(4)30)10-15(3)27(6,23(22)29)20-11-18-8-9-33-25(18)38-20/h7-9,15,18-23,25-26H,10-13H2,1-6H3/b14-7+/t15-,18-,19+,20+,21+,22-,23-,25+,26+,27-,28+,29-/m1/s1

> <INCHI_KEY>
QSTDMNRGSLDDJV-ZWDVYROGSA-N

> <FORMULA>
C29H38O10

> <MOLECULAR_WEIGHT>
546.613

> <EXACT_MASS>
546.246497424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68680756887146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'R,5'S,6'R,7'S,8'S,11'R)-5'-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-2',11'-bis(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0^{1,6}]dodecane]-7'-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.8260670029999986

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7878178854963127

> <JCHEM_POLAR_SURFACE_AREA>
119.12000000000002

> <JCHEM_REFRACTIVITY>
134.5974

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'R,5'S,6'R,7'S,8'S,11'R)-5'-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-2',11'-bis(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0^{1,6}]dodecane]-7'-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.231   3.852   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.017   3.729   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.432   4.570   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.413   6.110   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.776   3.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.681   2.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.097   2.742   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.231   4.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.310   5.824   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.824   5.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.257   3.739   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.747   3.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.531   1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.696   0.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.037   1.383   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.538  -0.191   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.357  -1.803   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.596  -2.717   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.946  -2.418   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.467   0.292   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.231   3.409   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.442   4.794   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.967   4.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.237   3.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.878   2.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.762   2.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.435   4.239   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.326   5.307   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.499   4.796   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.370   6.986   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.051   8.400   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.587   8.514   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.184   9.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.853  11.060   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.986  12.333   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.648   9.558   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.785   5.309   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.627   2.575   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.717   1.333   0.000  0.00  0.00           O+0
CONECT    1    2    6   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7   11   15                                             
CONECT    7    6    8   38   39                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   21   29                                             
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13                                                            
CONECT   21   12   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   12                                                            
CONECT   30   10   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37    9    1                                                       
CONECT   38    7   39                                                       
CONECT   39   38    7                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₁₀

Average Mass

546.6130 Da

Monoisotopic Mass

546.24650 Da

IUPAC Name

(1'R,2R,2'S,4'R,5'S,6'R,7'S,8'S,11'R)-5'-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-2',11'-bis(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0^{1,6}]dodecane]-7'-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@@H]1[C@@H]2C[C@]3(CO3)[C@@]3([C@H](C[C@@H](C)[C@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)[C@@H]13)OC(C)=O)[C@@H](OC(C)=O)O2

InChI Identifier

InChI=1S/C29H38O10/c1-7-14(2)24(32)39-22-19-12-28(13-34-28)29(26(37-19)36-17(5)31)21(35-16(4)30)10-15(3)27(6,23(22)29)20-11-18-8-9-33-25(18)38-20/h7-9,15,18-23,25-26H,10-13H2,1-6H3/b14-7+/t15-,18-,19+,20+,21+,22-,23-,25+,26+,27-,28+,29-/m1/s1

InChI Key

QSTDMNRGSLDDJV-ZWDVYROGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Scutellaria galericulata	LOTUS Database	35616633
Scutellaria strigillosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furofuran
Fatty acid ester
Oxane
Fatty acyl
Dihydrofuran
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ether
Oxirane
Acetal
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.46	ALOGPS
logP	2.83	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	119.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.6 m³·mol⁻¹	ChemAxon
Polarizability	55.69 Å³	ChemAxon
Number of Rings	6	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

C00030562

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102056204

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Jodrellin T (NP0071380)

MOL for NP0071380 (Jodrellin T)

3D MOL for NP0071380 (Jodrellin T)

3D SDF for NP0071380 (Jodrellin T)

3D-SDF for NP0071380 (Jodrellin T)

PDB for NP0071380 (Jodrellin T)

3D PDB for NP0071380 (Jodrellin T)

SMILES for NP0071380 (Jodrellin T)

INCHI for NP0071380 (Jodrellin T)

Structure for NP0071380 (Jodrellin T)

3D Structure for NP0071380 (Jodrellin T)