NP-MRD: Showing NP-Card for 5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0216331)

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Record Information

Version

2.0

Created at

2022-09-05 16:14:59 UTC

Updated at

2022-09-05 16:15:00 UTC

NP-MRD ID

NP0216331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-O-(3-Hydroxy-3-methylglutaryl)fasciculol A, also known as fasciculic acid a, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid is found in Hypholoma fasciculare. Based on a literature review very few articles have been published on 2-O-(3-Hydroxy-3-methylglutaryl)fasciculol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218152D          

 44 47  0  0  1  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3204   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 16 44  1  0  0  0  0
M  END

     RDKit          3D

104107  0  0  0  0  0  0  0  0999 V2000
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   -5.0612   -0.3762    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888    0.5633    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4269   -0.0163    0.7774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9877   -0.5887    1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4232    1.0975    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0604    1.7059   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7674    0.4060    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  1
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 37 92  1  1
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  1
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
M  END


  Mrv1652309052218152D          

 44 47  0  0  1  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -1.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -3.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -5.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -4.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=O)[C@@H](O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,30,37,41-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26?,27-,30-,33?,34-,35-,36+/m1/s1

> <INCHI_KEY>
VOAJMYUEWCGJID-WRHRTGNFSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.868

> <EXACT_MASS>
620.428818892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.18013467830832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,4R,5S,11R,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_LOGP>
4.407559986999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.468518433123705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.799039540037929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083989003163154

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
168.89930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,4R,5S,11R,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.769  -4.706   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.039  -2.545   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.608  -4.436   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.129  -3.033   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.387  -3.304   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.121  -4.210   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.598  -5.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.046  -6.182   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.850  -5.136   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.075  -7.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.068  -8.284   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.544  -9.733   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.584  -8.013   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   44                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   14   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   42                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   25   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   22   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   16                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
Fasciculic acid a	MeSH

Chemical Formula

C₃₆H₆₀O₈

Average Mass

620.8680 Da

Monoisotopic Mass

620.42882 Da

IUPAC Name

5-{[(2S,4R,5S,11R,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=O)[C@@H](O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C36H60O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,30,37,41-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26?,27-,30-,33?,34-,35-,36+/m1/s1

InChI Key

VOAJMYUEWCGJID-WRHRTGNFSA-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
Hypholoma fasciculare	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
Trihydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
14-alpha-methylsteroid
3-alpha-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.41	ChemAxon
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.9 m³·mol⁻¹	ChemAxon
Polarizability	71.18 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

170475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0216331)

MOL for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D MOL for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D SDF for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D-SDF for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

PDB for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D PDB for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

SMILES for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

INCHI for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

Structure for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D Structure for NP0216331 (5-{[(1r,3ar,7s,8r,9as,11ar)-1-[(2r,5r)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)