NP-MRD: Showing NP-Card for (1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione (NP0171406)

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Record Information

Version

2.0

Created at

2022-09-03 07:54:41 UTC

Updated at

2022-09-03 07:54:41 UTC

NP-MRD ID

NP0171406

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione

Description

(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]Octadec-8-ene-7,16-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione is found in Podocarpus macrophyllus. Based on a literature review very few articles have been published on (1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]Octadec-8-ene-7,16-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209542D          

 37 43  0  0  1  0            999 V2000
    0.4086    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    1.1391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7354    1.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9643    0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.5446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9939   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -0.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    1.1391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1380    0.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    1.9317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6804    2.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1544   -0.4462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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 11 12  1  1  0  0  0
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  4 13  1  0  0  0  0
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 15  2  1  1  0  0  0
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 34 36  1  0  0  0  0
 37 33  1  6  0  0  0
 21 37  1  0  0  0  0
 28 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032209542D          

 37 43  0  0  1  0            999 V2000
    0.4086    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2945   -1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.6443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7815   -0.0499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2095    0.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1544   -0.4462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15  2  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 25 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 20 36  1  0  0  0  0
 15 36  1  0  0  0  0
 34 36  1  0  0  0  0
 37 33  1  6  0  0  0
 21 37  1  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7-,10-,11+,12-,13-,14-,15+,16-,17+,18-,19+,20-,22+,23+,24+/m0/s1

> <INCHI_KEY>
QGWDZDZECYBAPW-CAOJEBIVSA-N

> <FORMULA>
C24H30O13

> <MOLECULAR_WEIGHT>
526.491

> <EXACT_MASS>
526.168641026

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54297543552687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0^{2,4}.0^{4,9}.0^{11,13}.0^{15,18}]octadec-8-ene-7,16-dione

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-2.2814422993333325

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.018956463241786

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18402948861883

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835521199195

> <JCHEM_POLAR_SURFACE_AREA>
197.26999999999998

> <JCHEM_REFRACTIVITY>
114.17859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0^{2,4}.0^{4,9}.0^{11,13}.0^{15,18}]octadec-8-ene-7,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.763   0.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.190   2.126   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.122   3.236   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.373   2.866   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.800   1.386   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.295   1.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.722  -0.463   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.217  -0.833   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.363   2.126   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.858   1.756   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.936   3.606   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.003   4.716   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.441   3.976   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.014   5.455   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.685   2.496   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.112   3.976   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.607   4.346   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.034   5.825   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.675   3.236   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.248   1.756   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.315   0.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.742   2.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.810   1.017   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.305   1.386   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.878  -0.093   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.451  -1.573   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.519  -2.682   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.956  -1.943   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.746  -3.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.710  -3.318   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.053  -4.820   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.283  -2.739   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.393  -1.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.325  -0.093   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.258   1.017   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.753   1.386   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.888  -0.833   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    4   14                                                  
CONECT   14   13                                                            
CONECT   15    2   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20   22   23   37                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   37                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   20   15   34                                             
CONECT   37   33   21   28                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₁₃

Average Mass

526.4910 Da

Monoisotopic Mass

526.16864 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O

InChI Identifier

InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7-,10-,11+,12-,13-,14-,15+,16-,17+,18-,19+,20-,22+,23+,24+/m0/s1

InChI Key

QGWDZDZECYBAPW-CAOJEBIVSA-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
Podocarpus macrophyllus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Dihydropyranone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Pyran
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Polyol
Oxacycle
Dialkyl ether
Acetal
Oxirane
Ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
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	-0.29	ALOGPS
logP	-2.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.18 m³·mol⁻¹	ChemAxon
Polarizability	49.54 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

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

162934713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione (NP0171406)

MOL for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D MOL for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D SDF for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D-SDF for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

PDB for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D PDB for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

SMILES for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

INCHI for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

Structure for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D Structure for NP0171406 ((1s,2r,4s,5r,10s,11r,13s,14r,15r,18r)-14-hydroxy-10,15-dimethyl-5-[(1s)-1-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)