NP-MRD: Showing NP-Card for Pterodontoside C (NP0083260)

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Record Information

Version

2.0

Created at

2022-04-29 04:18:19 UTC

Updated at

2022-04-29 04:18:19 UTC

NP-MRD ID

NP0083260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pterodontoside C

Description

Pterodontoside C belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Pterodontoside C is found in Laggera crispata and Laggera pterodonta . Based on a literature review very few articles have been published on Pterodontoside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206182D          

 28 30  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3873    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.4281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8744    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    2.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9242    2.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    2.8561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3374    2.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  6  0  0  0
 17 18  1  0  0  0  0
  6 19  1  1  0  0  0
  5 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  4 28  1  1  0  0  0
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.3160    2.3574   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.4996   -0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8279    3.4425    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    3.0863   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    1.1836   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0321    0.4653    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -0.8667    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -1.7010   -0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0240   -1.8889   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -3.0427    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -3.1027    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -3.0011   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -1.7254   -1.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1766   -2.1254   -2.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -1.0049   -1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -0.5555    0.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9778    0.8600    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    1.1984    1.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0889    2.4448    1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    3.5507    1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    1.3661    0.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8611    1.6008    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    0.1480    0.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8570    0.5206   -1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -0.9840    0.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7074   -1.6563    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.9324   -0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1621    0.3161   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    1.6991   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    3.3806   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    2.0064   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    3.2013    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    4.5070    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    3.3072    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    3.9318   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.3833    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    0.3472   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    1.0942    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.7204    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -1.3936    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.9954   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -2.2698   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -2.7496   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -3.8224   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -3.2831    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -4.1400    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -2.4309    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -3.9022   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -3.0874    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -3.1802   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -1.5157   -2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -2.0728   -3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -0.8871    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.4079    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    2.6000    2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    2.2064    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.3933    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    2.2572    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    1.9225    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -0.1747    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -0.3093   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -1.7136   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9523    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -0.5568    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.1743   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.8842   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 28  5  1  0
 27  8  1  0
 25 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  1
 18 54  1  1
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  6
 22 59  1  0
 23 60  1  1
 24 61  1  0
 25 62  1  6
 26 63  1  0
 27 64  1  1
 28 65  1  0
 28 66  1  0
M  END


  Mrv1652304292206182D          

 28 30  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3873    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.4281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8744    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    2.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9242    2.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    2.8561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3374    2.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  6  0  0  0
 17 18  1  0  0  0  0
  6 19  1  1  0  0  0
  5 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  4 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0083260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1CC[C@]2(C)CCC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O7/c1-19(2,26)12-6-9-20(3)7-5-8-21(4,14(20)10-12)28-18-17(25)16(24)15(23)13(11-22)27-18/h12-18,22-26H,5-11H2,1-4H3/t12-,13+,14-,15+,16-,17+,18-,20-,21-/m0/s1

> <INCHI_KEY>
VHWTWCWOPLSCJH-BYEUNBPGSA-N

> <FORMULA>
C21H38O7

> <MOLECULAR_WEIGHT>
402.528

> <EXACT_MASS>
402.261753564

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.584920703894454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.7933308583333317

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199934303312194

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210162827648514

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9404839872015457

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
102.6794

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.723   1.360   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.093   2.666   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.632   2.612   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.448   3.918   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.725   5.278   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.186   5.331   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.630   4.025   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.169   4.079   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.537   6.691   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.541   6.584   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.987   3.864   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.803   5.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.723   1.360   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.565   1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23   28                                             
CONECT    5    4    6   20                                                  
CONECT    6    5    1    7   19                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10   18                                                       
CONECT   18   17                                                            
CONECT   19    6                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22    4                                                       
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    4                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₈O₇

Average Mass

402.5280 Da

Monoisotopic Mass

402.26175 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(1S,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(1S,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@]2(C)CCC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2C1

InChI Identifier

InChI=1S/C21H38O7/c1-19(2,26)12-6-9-20(3)7-5-8-21(4,14(20)10-12)28-18-17(25)16(24)15(23)13(11-22)27-18/h12-18,22-26H,5-11H2,1-4H3/t12-,13+,14-,15+,16-,17+,18-,20-,21-/m0/s1

InChI Key

VHWTWCWOPLSCJH-BYEUNBPGSA-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
Laggera crispata	LOTUS Database	35616633
Laggera pterodonta	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
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	0.82	ALOGPS
logP	0.79	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.68 m³·mol⁻¹	ChemAxon
Polarizability	44.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00050297

Chemspider ID

8844182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10668830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pterodontoside C (NP0083260)

MOL for NP0083260 (Pterodontoside C)

3D MOL for NP0083260 (Pterodontoside C)

3D SDF for NP0083260 (Pterodontoside C)

3D-SDF for NP0083260 (Pterodontoside C)

PDB for NP0083260 (Pterodontoside C)

3D PDB for NP0083260 (Pterodontoside C)

SMILES for NP0083260 (Pterodontoside C)

INCHI for NP0083260 (Pterodontoside C)

Structure for NP0083260 (Pterodontoside C)

3D Structure for NP0083260 (Pterodontoside C)