NP-MRD: Showing NP-Card for Maytenoid J (NP0332045)

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Record Information

Version

1.0

Created at

2023-10-31 04:38:08 UTC

Updated at

2024-04-19 09:58:32 UTC

NP-MRD ID

NP0332045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maytenoid J

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312304382D          

 46 49  0  0  1  0            999 V2000
    0.7038   -1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.9383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4705   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0114   -0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.1310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2708    0.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 46  1  0  0  0  0
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M  END


  Mrv2104 10312304382D          

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    0.7038   -1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.9383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4705   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0114   -0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.1310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2708    0.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    3.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.4298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7485   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    1.2803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2959    2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 30 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0332045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H](OC(=O)C(\C)=C\C)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@@]3(OC1(C)C)[C@@H]2OC(=O)C1=CC=CC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O12/c1-9-18(2)28(37)43-25-15-23-26(44-29(38)22-13-11-10-12-14-22)33(45-30(23,6)7)31(8,39)16-24(41-20(4)35)27(42-21(5)36)32(25,33)17-40-19(3)34/h9-14,23-27,39H,15-17H2,1-8H3/b18-9+/t23-,24+,25+,26-,27+,31+,32-,33+/m1/s1

> <INCHI_KEY>
ADEGMPFSHYIBCA-ILSIANRDSA-N

> <FORMULA>
C33H42O12

> <MOLECULAR_WEIGHT>
630.687

> <EXACT_MASS>
630.267626792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.93064737259957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl benzoate

> <JCHEM_LOGP>
2.908607032000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.66891222722886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.381017791810096

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
156.5457

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  O   UNK     0       1.314  -3.131   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.228  -1.751   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.745  -3.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.294  -0.483   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.021  -1.568   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.177   0.245   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.505   1.730   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.097   3.409   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.452   4.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.181   5.912   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.359   6.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.807   6.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.078   4.864   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.900   3.872   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.716   4.070   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.089   0.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.397  -0.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.556  -1.933   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.918  -0.209   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -2.552   1.281   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -0.401   2.263   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.200   2.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.552   4.233   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.654   5.504   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.291   5.522   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.312   4.022   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.959   7.008   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.491   7.163   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.116   7.140   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.054   0.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.136   1.714   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.816   1.214   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.571   1.924   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.061   1.377   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.737   3.103   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.625   1.035   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.222   2.051   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.330   3.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.826   5.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.922   4.120   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.464  -0.271   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.764  -1.561   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.770  -2.934   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.325  -3.327   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.150  -4.535   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.767  -1.657   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   46                                             
CONECT    3    2                                                            
CONECT    4    2    5    6   30                                             
CONECT    5    4   17                                                       
CONECT    6    4    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8                                                            
CONECT   16    6   17   20   21                                             
CONECT   17   16    5   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   22    4   31   36                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₂

Average Mass

630.6870 Da

Monoisotopic Mass

630.26763 Da

IUPAC Name

(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl benzoate

Traditional Name

(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl benzoate

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H](OC(=O)C(\C)=C\C)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@@]3(OC1(C)C)[C@@H]2OC(=O)C1=CC=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C33H42O12/c1-9-18(2)28(37)43-25-15-23-26(44-29(38)22-13-11-10-12-14-22)33(45-30(23,6)7)31(8,39)16-24(41-20(4)35)27(42-21(5)36)32(25,33)17-40-19(3)34/h9-14,23-27,39H,15-17H2,1-8H3/b18-9+/t23-,24+,25+,26-,27+,31+,32-,33+/m1/s1

InChI Key

ADEGMPFSHYIBCA-ILSIANRDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	2.91	ChemAxon
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	156.55 m³·mol⁻¹	ChemAxon
Polarizability	64.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Maytenoid J (NP0332045)

MOL for NP0332045 (Maytenoid J)

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Structure for NP0332045 (Maytenoid J)

3D Structure for NP0332045 (Maytenoid J)