NP-MRD: Showing NP-Card for 3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid (NP0331018)

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Record Information

Version

1.0

Created at

2022-09-12 16:56:41 UTC

Updated at

2022-09-12 16:56:41 UTC

NP-MRD ID

NP0331018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid

Description

3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-2-hydroxy-6-methyl-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-6-yl]propanoic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid is found in Cyclocarya paliurus. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-2-hydroxy-6-methyl-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-6-yl]propanoic acid (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840) (PMID: 36130836) (PMID: 36130839).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218562D          

 43 46  0  0  1  0            999 V2000
    7.1884   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -1.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6969   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0047    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8271   -3.7949    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
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
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 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
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 18 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
  4 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 15 10  1  0
 32 18  1  0
 42 35  1  0
 32 13  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  1 44  1  0
  1 45  1  0
  4 49  1  1
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  6
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  1
 16 67  1  0
 17 68  1  0
 18 69  1  6
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 25 77  1  0
 26 78  1  6
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 28 79  1  0
 28 80  1  0
 35 91  1  1
 37 92  1  0
 37 93  1  0
 38 94  1  6
 39 95  1  0
 40 96  1  1
 41 97  1  0
 42 98  1  6
 43 99  1  0
M  END


  Mrv1652309122218562D          

 43 46  0  0  1  0            999 V2000
    7.1884   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -1.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6969   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0047    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -3.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -2.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6853    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -2.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434   -2.4504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7133   -1.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -3.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0145   -3.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -3.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2746   -4.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -3.2623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8271   -3.7949    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
  2  4  1  0  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  6  0  0  0
  7  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
  4 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C=C[C@@H]1[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O8/c1-20(2)22-11-17-34(7)27(32(22,5)15-14-28(37)38)10-9-23-24(12-16-33(23,34)6)35(8,41)18-13-26(21(3)4)43-31-30(40)29(39)25(36)19-42-31/h9-10,22-27,29-31,36,39-41H,1,3,11-19H2,2,4-8H3,(H,37,38)/t22-,23+,24-,25-,26-,27+,29-,30+,31-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
GZBFVWFZMJMQQN-VHMNRUQPSA-N

> <FORMULA>
C35H56O8

> <MOLECULAR_WEIGHT>
604.825

> <EXACT_MASS>
604.397518763

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
67.62102320106288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-2-hydroxy-6-methyl-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-6-yl]propanoic acid

> <JCHEM_LOGP>
4.336573783666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.244466270341745

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.936670707956715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9012749822324997

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
165.5093

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-2-hydroxy-6-methyl-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,5aH,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.418  -0.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.145  -2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.321  -3.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.696  -2.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.520  -1.543   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.071  -2.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.901  -2.246   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.889   0.106   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.742   2.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.824  -1.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.920  -2.095   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.228  -3.121   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.087  -4.628   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.061  -5.655   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.550  -5.110   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.745   0.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.556   1.983   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.473  -0.683   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.146   2.334   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.423  -4.053   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.974  -4.574   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.798  -3.580   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.349  -4.101   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.076  -5.617   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.627  -6.138   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.252  -6.611   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.979  -8.127   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.701  -6.090   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.877  -7.084   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14   13                                                            
CONECT   15   13   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   21   26                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   18   13   33                                             
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
3-[(3S,3AR,5ar,6S,7S,9ar,9BR)-3-[(2S,5S)-2-hydroxy-6-methyl-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,5ah,6H,7H,8H,9H,9ah,9BH-cyclopenta[a]naphthalen-6-yl]propanoate	Generator

Chemical Formula

C₃₅H₅₆O₈

Average Mass

604.8250 Da

Monoisotopic Mass

604.39752 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C=C[C@@H]1[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H56O8/c1-20(2)22-11-17-34(7)27(32(22,5)15-14-28(37)38)10-9-23-24(12-16-33(23,34)6)35(8,41)18-13-26(21(3)4)43-31-30(40)29(39)25(36)19-42-31/h9-10,22-27,29-31,36,39-41H,1,3,11-19H2,2,4-8H3,(H,37,38)/t22-,23+,24-,25-,26-,27+,29-,30+,31-,32-,33+,34+,35-/m0/s1

InChI Key

GZBFVWFZMJMQQN-VHMNRUQPSA-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	4.34	ChemAxon
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.51 m³·mol⁻¹	ChemAxon
Polarizability	67.62 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

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

162960264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
Yu H, Cai G, Wu J, Li Q: Clinical Phenotypic Variability and Significance of Pneumolabyrinth After Tympanum-Penetrating Injury. Ear Nose Throat J. 2022 Sep 21:1455613221128132. doi: 10.1177/01455613221128132. [PubMed:36130836 ]
Silverman A, Beres S: Child Neurology: Horner Syndrome in an Otherwise Well-Appearing Infant. Neurology. 2022 Sep 21. pii: WNL.0000000000201377. doi: 10.1212/WNL.0000000000201377. [PubMed:36130839 ]
Harada Y, Wang SH, Juel VC: Clinical Reasoning: A 36-Year-Old Man With Asymmetric Muscle Weakness. Neurology. 2022 Sep 21. pii: WNL.0000000000201379. doi: 10.1212/WNL.0000000000201379. [PubMed:36130838 ]
Guest O, Memon AA, Chukweubuka A, Zaheer M, Siddiqi N: Robotic low anterior resection for locally advanced rectal cancer - A video vignette. Colorectal Dis. 2022 Sep 21. doi: 10.1111/codi.16345. [PubMed:36130837 ]
Pellicori P, Kalra PR, Clark AL, Friday JM, Cleland JGF: Chronic kidney disease (CKD) and CKD-ism in heart failure - what a mess! Eur J Heart Fail. 2022 Sep 21. doi: 10.1002/ejhf.2696. [PubMed:36130835 ]
LOTUS database [Link]

Showing NP-Card for 3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid (NP0331018)

MOL for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

3D MOL for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

3D SDF for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

3D-SDF for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

PDB for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

3D PDB for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

SMILES for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

INCHI for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

Structure for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)

3D Structure for NP0331018 (3-[(3s,3ar,5ar,6s,7s,9ar,9br)-3-[(2s,5s)-2-hydroxy-6-methyl-5-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}hept-6-en-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,3ah,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoic acid)