NP-MRD: Showing NP-Card for (1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione (NP0239462)

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Record Information

Version

2.0

Created at

2022-09-06 23:04:09 UTC

Updated at

2022-09-06 23:04:09 UTC

NP-MRD ID

NP0239462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201042D          

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M  END

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M  END


  Mrv1652309072201042D          

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    7.2868    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    3.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056    4.3514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3145    4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    4.2119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5191    4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  1  0  0  0
 14 20  1  0  0  0  0
  8 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 23 38  1  0  0  0  0
 16 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0239462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H]2C\C(C)=C/C(=O)OC[C@]34CC[C@](C)(O)[C@H]5C[C@@]6(O)[C@H](O[C@@H]35)[C@H](O)[C@@H](OC(=O)\C=C/C=C\[C@@H]1O2)[C@]46C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O10/c1-15-11-20(31)35-14-28-10-9-26(3,33)17-13-29(34)25(39-23(17)28)22(32)24(27(28,29)4)38-19(30)8-6-5-7-18-16(2)36-21(12-15)37-18/h5-8,11,16-18,21-25,32-34H,9-10,12-14H2,1-4H3/b7-5-,8-6-,15-11-/t16-,17-,18-,21+,22+,23+,24+,25+,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
HWKRKZKQSUCWKS-PUPDMGKUSA-N

> <FORMULA>
C29H38O10

> <MOLECULAR_WEIGHT>
546.613

> <EXACT_MASS>
546.246497424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
63.82293800668647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,6Z,8E,10S,11S,13R,15E,20R,23S,24S,25R,27R,29R)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1^{3,27}.1^{10,13}.0^{2,20}.0^{20,25}]triaconta-6,8,15-triene-5,17-dione

> <JCHEM_LOGP>
1.461846107999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.558201612426487

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.852017835744913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.929402109379808

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
138.0706

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,6Z,8E,10S,11S,13R,15E,20R,23S,24S,25R,27R,29R)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1^{3,27}.1^{10,13}.0^{2,20}.0^{20,25}]triaconta-6,8,15-triene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      13.216   2.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.430   3.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.927   3.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.353   3.528   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.587   2.191   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.256   4.762   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.059   6.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.260   6.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.130   5.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.694   3.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.183   3.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.683   1.954   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.825   2.684   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.208   4.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.278   5.654   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.342   7.706   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.104   6.790   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.045   9.039   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.214   7.548   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.162   6.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.318  10.109   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.151  11.640   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.701   9.388   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.041  10.474   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.346  11.510   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.602  12.858   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.881  12.051   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.469  11.968   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.921  11.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.035  10.219   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.627   8.749   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.628   7.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.409   6.181   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.602   4.802   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.931   6.572   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.064   8.123   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.387   8.910   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.042   7.862   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.569   7.660   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20   38                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   38                                             
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14    8                                                  
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33    2                                                       
CONECT   35   33   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   23   16    8   39                                             
CONECT   39   38                                                            
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

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H]2C\C(C)=C/C(=O)OC[C@]34CC[C@](C)(O)[C@H]5C[C@@]6(O)[C@H](O[C@@H]35)[C@H](O)[C@@H](OC(=O)\C=C/C=C\[C@@H]1O2)[C@]46C

InChI Identifier

InChI=1S/C29H38O10/c1-15-11-20(31)35-14-28-10-9-26(3,33)17-13-29(34)25(39-23(17)28)22(32)24(27(28,29)4)38-19(30)8-6-5-7-18-16(2)36-21(12-15)37-18/h5-8,11,16-18,21-25,32-34H,9-10,12-14H2,1-4H3/b7-5-,8-6-,15-11-/t16-,17-,18-,21+,22+,23+,24+,25+,26-,27+,28+,29+/m0/s1

InChI Key

HWKRKZKQSUCWKS-PUPDMGKUSA-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
Albifimbria verrucaria	LOTUS Database	35616633

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione (NP0239462)

MOL for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

3D MOL for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

3D SDF for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

3D-SDF for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

PDB for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

3D PDB for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

SMILES for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

INCHI for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

Structure for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)

3D Structure for NP0239462 ((1s,2s,3s,6z,8e,10s,11s,13r,15e,20r,23s,24s,25r,27r,29r)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.1³,²⁷.1¹⁰,¹³.0²,²⁰.0²⁰,²⁵]triaconta-6,8,15-triene-5,17-dione)