NP-MRD: Showing NP-Card for 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (NP0246691)

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Record Information

Version

1.0

Created at

2022-09-07 08:14:44 UTC

Updated at

2022-09-07 08:14:44 UTC

NP-MRD ID

NP0246691

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

Description

Pterocaryoside B belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is found in Cyclocarya paliurus. It was first documented in 2015 (PMID: 26477373). Based on a literature review a small amount of articles have been published on Pterocaryoside B (PMID: 35991445) (PMID: 35635870) (PMID: 27765368) (PMID: 25794806).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210142D          

 44 47  0  0  1  0            999 V2000
    6.4296    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1312    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2174   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -2.3925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4319   -2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7773   -4.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3481   -3.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2981    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5722   -2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
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 22 36  1  0  0  0  0
  7 36  1  0  0  0  0
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  9 38  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -3.2347   -3.8397    2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -3.1593    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -3.1163    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  6
 10 59  1  0
 10 60  1  0
 11 61  1  6
 13 62  1  6
 15 63  1  0
 15 64  1  0
 16 65  1  6
 17 66  1  0
 18 67  1  6
 19 68  1  0
 20 69  1  1
 21 70  1  0
 22 71  1  1
 23 72  1  6
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 44102  1  0
M  END


  Mrv1652309072210142D          

 44 47  0  0  1  0            999 V2000
    6.4296    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1312    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2174   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -2.3925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4319   -2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7773   -4.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -3.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1281   -4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -3.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3481   -3.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3633   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8084    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7388   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -1.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  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
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  6  0  0  0
  9 38  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H](CC[C@@]23C)[C@@](C)(O)C\C=C\C(C)(C)O)[C@@]1(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-20(2)21-10-16-33(6)25(32(21,5)15-12-26(37)38)18-24(44-30-29(40)28(39)23(36)19-43-30)27-22(11-17-34(27,33)7)35(8,42)14-9-13-31(3,4)41/h9,13,21-25,27-30,36,39-42H,1,10-12,14-19H2,2-8H3,(H,37,38)/b13-9+/t21-,22-,23-,24+,25+,27-,28-,29+,30-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
SODWWCZKQRRZTG-UHTKQHGJSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.10917321048328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

> <JCHEM_LOGP>
3.291058639666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.24478931619682

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.63506754909402

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5808210223474317

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
167.4909000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

> <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      12.002   1.983   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.191   0.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.919  -0.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.845   2.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.139  -3.109   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.867  -4.466   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.406  -4.514   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.134  -5.871   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.323  -7.180   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.051  -8.537   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.784  -7.132   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.972  -8.441   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.056  -5.775   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.517  -5.727   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.545  -2.246   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.556   0.106   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.375  -2.064   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.074  -1.543   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.347  -0.027   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.796   0.494   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.246   1.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.318  -0.955   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.275   1.943   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.242   2.392   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.846  -2.127   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.120  -1.444   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.018  -2.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.637  -3.660   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.535  -5.197   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.357  -2.804   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   36                                             
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20                                                            
CONECT   22   11   23   36                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   22    7   37                                             
CONECT   37   36                                                            
CONECT   38    9    4   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₉

Average Mass

622.8400 Da

Monoisotopic Mass

622.40808 Da

IUPAC Name

3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

Traditional Name

3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-3-[(2S,4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H](CC[C@@]23C)[C@@](C)(O)C\C=C\C(C)(C)O)[C@@]1(C)CCC(O)=O

InChI Identifier

InChI=1S/C35H58O9/c1-20(2)21-10-16-33(6)25(32(21,5)15-12-26(37)38)18-24(44-30-29(40)28(39)23(36)19-43-30)27-22(11-17-34(27,33)7)35(8,42)14-9-13-31(3,4)41/h9,13,21-25,27-30,36,39-42H,1,10-12,14-19H2,2-8H3,(H,37,38)/b13-9+/t21-,22-,23-,24+,25+,27-,28-,29+,30-,32-,33+,34+,35-/m0/s1

InChI Key

SODWWCZKQRRZTG-UHTKQHGJSA-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
Cyclocarya paliurus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Glycosyl compound
O-glycosyl compound
Carbocyclic fatty acid
Hydroxy fatty acid
Monosaccharide
Fatty acyl
Oxane
Tertiary alcohol
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen 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	3.29	ChemAxon
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167.49 m³·mol⁻¹	ChemAxon
Polarizability	70.11 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00058696

Chemspider ID

8707350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10531958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun C, Shang X, Fang S, Yang W, Cao Y, Ding H, Li X: Association Analysis Between Genotype and Environment: Differentiation Between Cyclocarya paliurus Resources That Accumulate Triterpenoids. Front Plant Sci. 2022 Aug 5;13:945897. doi: 10.3389/fpls.2022.945897. eCollection 2022. [PubMed:35991445 ]
Li YJ, Wan GZ, Xu FC, Guo ZH, Chen J: Screening and identification of alpha-glucosidase inhibitors from Cyclocarya paliurus leaves by ultrafiltration coupled with liquid chromatography-mass spectrometry and molecular docking. J Chromatogr A. 2022 Jul 19;1675:463160. doi: 10.1016/j.chroma.2022.463160. Epub 2022 May 19. [PubMed:35635870 ]
Lin Z, Wu ZF, Jiang CH, Zhang QW, Ouyang S, Che CT, Zhang J, Yin ZQ: The chloroform extract of Cyclocarya paliurus attenuates high-fat diet induced non-alcoholic hepatic steatosis in Sprague Dawley rats. Phytomedicine. 2016 Nov 15;23(12):1475-1483. doi: 10.1016/j.phymed.2016.08.003. Epub 2016 Aug 17. [PubMed:27765368 ]
Jiang C, Wang Q, Wei Y, Yao N, Wu Z, Ma Y, Lin Z, Zhao M, Che C, Yao X, Zhang J, Yin Z: Cholesterol-lowering effects and potential mechanisms of different polar extracts from Cyclocarya paliurus leave in hyperlipidemic mice. J Ethnopharmacol. 2015 Dec 24;176:17-26. doi: 10.1016/j.jep.2015.10.006. Epub 2015 Oct 23. [PubMed:26477373 ]
Ma Y, Jiang C, Yao N, Li Y, Wang Q, Fang S, Shang X, Zhao M, Che C, Ni Y, Zhang J, Yin Z: Antihyperlipidemic effect of Cyclocarya paliurus (Batal.) Iljinskaja extract and inhibition of apolipoprotein B48 overproduction in hyperlipidemic mice. J Ethnopharmacol. 2015 May 26;166:286-96. doi: 10.1016/j.jep.2015.03.030. Epub 2015 Mar 17. [PubMed:25794806 ]
LOTUS database [Link]

Showing NP-Card for 3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (NP0246691)

MOL for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D MOL for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D SDF for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D-SDF for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

PDB for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D PDB for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

SMILES for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

INCHI for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

Structure for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D Structure for NP0246691 (3-[(3s,3ar,4r,5ar,6s,7s,9ar,9br)-3-[(2s,4e)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-4-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)