NP-MRD: Showing NP-Card for (2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0256099)

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Record Information

Version

2.0

Created at

2022-09-07 20:49:12 UTC

Updated at

2022-09-07 20:49:12 UTC

NP-MRD ID

NP0256099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid

Description

Laetiposide E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid is found in Laetiporus sulphureus. Based on a literature review very few articles have been published on Laetiposide E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222492D          

 44 48  0  0  1  0            999 V2000
    2.4774   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3340   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4667   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1711   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8100   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6394   -0.3805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0874   -0.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    0.0000 C   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
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  5  1  6  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  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  1  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
    6.8771    2.3056    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    1.5514   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.6644   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    0.7987   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -0.1314   -0.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0760   -1.5067   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -2.1712   -1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -2.0044    0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.0624    0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.9446   -2.2023    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7133   -1.5267    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -1.7468    1.4564 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  6
  9 53  1  1
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  1
 25 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  1
 30 84  1  0
 30 85  1  0
 31 86  1  6
 33 87  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  6
 37 91  1  0
 38 92  1  6
 39 93  1  0
 40 94  1  1
 41 95  1  0
  8 52  1  0
M  END


  Mrv1652309072222492D          

 44 48  0  0  1  0            999 V2000
    2.4774   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3340   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4667   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1711   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -4.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5211   -4.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -4.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0031   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -5.0883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9760   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8522   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -3.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7903   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1493   -1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -0.5521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9984    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -0.3805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3845    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2804   -0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    0.0000 C   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
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  5  1  6  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  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  1  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O8/c1-19(2)20(3)9-10-21(31(41)42)22-11-16-36(8)28-23(12-15-35(22,36)7)34(6)14-13-27(38)33(4,5)26(34)17-25(28)44-32-30(40)29(39)24(37)18-43-32/h19,21-22,24-27,29-30,32,37-40H,3,9-18H2,1-2,4-8H3,(H,41,42)/t21-,22-,24-,25-,26+,27+,29+,30-,32+,34-,35-,36+/m1/s1

> <INCHI_KEY>
HDOFFHWEALRKKU-WSFPQHQXSA-N

> <FORMULA>
C36H58O8

> <MOLECULAR_WEIGHT>
618.852

> <EXACT_MASS>
618.413168828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8172455402333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7R,9R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_LOGP>
4.616038933999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.245774766740018

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5966653700169875

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8067635020034069

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
167.67840000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7R,9R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic 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       4.624  -5.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.624  -7.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.291  -8.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957  -7.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.623  -8.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.623  -9.581   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.957 -10.351   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.710 -10.351   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.710  -7.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.871  -5.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.378  -5.419   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.148  -6.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.053  -5.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.654  -7.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.130  -8.538   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.099  -9.682   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.593  -9.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.117  -7.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.973  -8.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.636  -8.858   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.606 -10.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.112 -10.322   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.618 -10.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.649  -9.498   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.155  -9.818   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.173  -8.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.698  -7.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.227  -6.494   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.667  -7.713   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.191  -6.249   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.684  -5.928   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.209  -4.464   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.239  -3.319   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.745  -3.640   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.776  -2.495   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.300  -1.031   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.330   0.114   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.794  -0.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.318   0.754   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.763  -1.855   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.257  -1.535   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.958  -8.041   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.292  -7.271   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.958  -9.581   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   12   19                                             
CONECT   19   18                                                            
CONECT   20   15   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   14   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40                                                            
CONECT   42    2   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₈

Average Mass

618.8520 Da

Monoisotopic Mass

618.41317 Da

IUPAC Name

(2R)-2-[(2S,5S,7R,9R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C36H58O8/c1-19(2)20(3)9-10-21(31(41)42)22-11-16-36(8)28-23(12-15-35(22,36)7)34(6)14-13-27(38)33(4,5)26(34)17-25(28)44-32-30(40)29(39)24(37)18-43-32/h19,21-22,24-27,29-30,32,37-40H,3,9-18H2,1-2,4-8H3,(H,41,42)/t21-,22-,24-,25-,26+,27+,29+,30-,32+,34-,35-,36+/m1/s1

InChI Key

HDOFFHWEALRKKU-WSFPQHQXSA-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
Laetiporus sulphureus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Hydroxysteroid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Oxane
Monosaccharide
Fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	4.62	ChemAxon
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-0.81	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	8	ChemAxon
Refractivity	167.68 m³·mol⁻¹	ChemAxon
Polarizability	70.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

C00033100

Chemspider ID

9016838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10841542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0256099)

MOL for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D MOL for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D SDF for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D-SDF for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

PDB for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D PDB for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

SMILES for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

INCHI for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

Structure for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D Structure for NP0256099 ((2r)-2-[(1r,3ar,4r,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)