NP-MRD: Showing NP-Card for (1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one (NP0172083)

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Record Information

Version

2.0

Created at

2022-09-03 08:52:49 UTC

Updated at

2022-09-03 08:52:49 UTC

NP-MRD ID

NP0172083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one

Description

Coagulin K belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. (1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one is found in Withania coagulans. Based on a literature review very few articles have been published on Coagulin K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210522D          

 44 50  0  0  1  0            999 V2000
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M  END

     RDKit          2D

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M  END


  Mrv1652309032210522D          

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    0.4975   -2.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -1.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3189   -0.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0378   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    1.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7380    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1987    0.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5575    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3742    1.1677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7274    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    0.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1324    0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0165    2.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    2.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9006    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    3.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    2.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5452    3.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    2.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    2.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3079    1.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7770    0.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570   -0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   -0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -1.7135    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 24 42  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  1  0  0  0
  8 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)O[C@@]23CC[C@H]1[C@@]2(C)CC[C@H]1[C@H]3CC=C2C[C@H](CC(=O)[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O10/c1-16-12-25(43-29(40)17(16)2)33(5)23-9-11-34(44-33)21-7-6-18-13-19(41-30-28(39)27(38)26(37)22(15-35)42-30)14-24(36)32(18,4)20(21)8-10-31(23,34)3/h6,19-23,25-28,30,35,37-39H,7-15H2,1-5H3/t19-,20+,21-,22-,23+,25-,26-,27+,28-,30-,31-,32+,33-,34-/m1/s1

> <INCHI_KEY>
BAHPTJNBOPDDGX-DKZVLZAESA-N

> <FORMULA>
C34H48O10

> <MOLECULAR_WEIGHT>
616.748

> <EXACT_MASS>
616.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
51.71783286601921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,10R,11S,14R,15S,16R)-16-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-10,14,16-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0^{1,14}.0^{2,11}.0^{5,10}]nonadec-4-en-9-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.448203036333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20006367622765

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210541820699778

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354423346

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
157.91060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,10R,11S,14R,15S,16R)-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0^{1,14}.0^{2,11}.0^{5,10}]nonadec-4-en-9-one

> <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       3.445  -5.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.442  -4.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.929  -4.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.418  -6.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.074  -3.766   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.587  -4.050   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.437  -2.313   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.951  -2.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.462  -0.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.804  -1.332   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.439   0.613   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.897   2.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.378   2.306   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.400   1.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.943  -0.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.238   0.663   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.041   1.632   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.113  -0.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.648  -0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.307   0.913   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.432   2.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.091   3.571   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.626   3.696   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.502   2.430   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.037   2.554   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.912   1.288   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.447   1.413   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.106   2.804   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.231   4.071   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.890   5.463   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.014   6.730   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.480   6.605   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.425   5.588   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.084   6.980   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.301   4.321   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.836   4.446   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.641   2.929   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.517   1.662   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.253  -0.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.718  -0.229   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.059  -1.621   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.842   1.038   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.183  -0.354   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.953  -3.199   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16   21                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   12   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   24   20   43                                             
CONECT   43   42                                                            
CONECT   44    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₀

Average Mass

616.7480 Da

Monoisotopic Mass

616.32475 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)O[C@@]23CC[C@H]1[C@@]2(C)CC[C@H]1[C@H]3CC=C2C[C@H](CC(=O)[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H48O10/c1-16-12-25(43-29(40)17(16)2)33(5)23-9-11-34(44-33)21-7-6-18-13-19(41-30-28(39)27(38)26(37)22(15-35)42-30)14-24(36)32(18,4)20(21)8-10-31(23,34)3/h6,19-23,25-28,30,35,37-39H,7-15H2,1-5H3/t19-,20+,21-,22-,23+,25-,26-,27+,28-,30-,31-,32+,33-,34-/m1/s1

InChI Key

BAHPTJNBOPDDGX-DKZVLZAESA-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
Withania coagulans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolide glycosides and derivatives

Alternative Parents

Substituents

Withanolide-glycoside
Diterpene glycoside
Steroidal glycoside
Diterpene lactone
Diterpenoid
1-oxosteroid
Oxosteroid
Terpene glycoside
Naphthofuran
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Pyran
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Oxolane
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Polyol
Ether
Acetal
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aldehyde
Alcohol
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	2.21	ALOGPS
logS	-3.8	ALOGPS

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

9016800

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

15970528

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one (NP0172083)

MOL for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D MOL for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D SDF for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D-SDF for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

PDB for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D PDB for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

SMILES for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

INCHI for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

Structure for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)

3D Structure for NP0172083 ((1r,2r,7r,10r,11s,14r,15s,16r)-16-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one)