NP-MRD: Showing NP-Card for methyl ganoderate A acetonide (NP0010324)

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Record Information

Version

2.0

Created at

2021-01-05 19:52:52 UTC

Updated at

2021-07-15 17:05:46 UTC

NP-MRD ID

NP0010324

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl ganoderate A acetonide

Provided By

NPAtlas

Description

Methyl ganoderate A acetonide belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl ganoderate A acetonide is found in Ganoderma lucidum. methyl ganoderate A acetonide was first documented in 2011 (PMID: 21924611). Based on a literature review very few articles have been published on Methyl ganoderate A acetonide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012121323D          

 91 95  0  0  0  0            999 V2000
    7.9415   -1.1312    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175   -0.3211    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    0.2434    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    0.0089    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    1.0929   -0.9995 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6145    2.4706   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    1.2127   -1.6206 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9400   -0.6961   -2.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -0.6425   -1.6530 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652307012121323D          

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M  END
> <DATABASE_ID>
NP0010324

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(O[C@]3([H])C4=C(C(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]24C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3/t18-,19-,21-,23+,24+,26+,32+,33-,34+/m1/s1

> <INCHI_KEY>
UPFROXHCAPHGNO-MHOQKGQJSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.767

> <EXACT_MASS>
570.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.00129279891188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.151700575999997

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.627454503808625

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.83207033197042

> <JCHEM_PKA_STRONGEST_BASIC>
-4.067875668483284

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000001

> <JCHEM_REFRACTIVITY>
155.9054

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    7.9415   -1.1312    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175   -0.3211    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    0.2434    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    0.0089    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    1.0929   -0.9995 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6145    2.4706   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    1.2127   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975   -0.0846   -2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -0.6961   -2.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -0.6425   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.3412   -1.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7235    0.6340   -3.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -0.4321   -1.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7419   -0.8966    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.9043    0.7466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0441   -2.1218    1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -1.8652    2.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1137   -1.2745    3.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -3.1771    2.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -0.9637    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.1888    1.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9932   -0.9845    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957   -0.0184    0.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9607    0.4499    0.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0058    0.1311   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -0.2594    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    1.9071    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    2.3337    1.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350    2.8516   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383    2.1957   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.1672   -0.0835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3117    1.7858    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    0.5483   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.4249   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.7601   -0.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4490   -2.0415   -1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    0.3292   -1.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4834    1.5564   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.6654   -2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.9264   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    1.5193   -2.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -0.9803    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788   -2.1889    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -0.8633    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    0.6517   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    3.0549   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3027    2.3625    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420    2.9098   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.7098   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878    1.8640   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -1.5316   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -1.0667   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    1.2473   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -0.3482   -3.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    1.2823   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    1.0559   -3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.3002   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -0.1152    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403   -1.8880    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -0.0780    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.3621    3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.7818    4.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.1907    3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -2.8676    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -3.8359    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -3.6442    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -2.2842    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.6437    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -1.9445    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -0.5457   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9588   -0.9391   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9265    0.8241   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867    0.2954    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    0.1944    2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611   -0.0344    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3767   -1.3457    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562    3.2357   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699    3.7733    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    1.8253   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    3.0137   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    1.3614    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    1.6399    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    2.8903    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -2.6106   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.9171   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -2.6817   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    2.2968   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    2.0772   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.4419    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    1.6957   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.0102   -3.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  2  0
 37 13  1  0
 35 15  1  0
 34 21  1  0
 31 23  1  0
 40 33  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  6
 14 58  1  0
 14 59  1  0
 15 60  1  1
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  6
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.941  -1.131   1.942  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.117  -0.321   0.787  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.042   0.243   0.184  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.899   0.009   0.698  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.122   1.093  -1.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.614   2.471  -0.607  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.743   1.213  -1.621  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.197  -0.085  -2.075  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.940  -0.696  -2.878  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.916  -0.643  -1.653  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.726   0.341  -1.826  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.724   0.634  -3.312  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.542  -0.432  -1.363  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.742  -0.897   0.102  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.396  -0.904   0.747  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.044  -2.122   1.315  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.779  -1.865   2.403  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.114  -1.274   3.493  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.329  -3.177   2.979  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.790  -0.964   2.186  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.543  -1.189   1.057  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.993  -0.985   1.155  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.596  -0.018   0.183  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.961   0.450   0.591  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.006   0.131  -0.484  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.454  -0.259   1.842  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.056   1.907   0.838  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.646   2.334   1.817  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.435   2.852  -0.099  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.338   2.196  -0.921  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.676   1.167  -0.084  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.312   1.786   1.250  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.474   0.548  -0.725  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.876  -0.425  -0.063  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.509  -0.760  -0.468  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.449  -2.042  -1.272  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.256   0.329  -1.190  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.483   1.556  -0.381  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.508   0.665  -2.418  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.935   0.926  -2.002  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.726   1.519  -2.812  0.00  0.00           O+0
HETATM   42  H   UNK     0       8.755  -0.980   2.653  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.879  -2.189   1.627  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.958  -0.863   2.397  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.839   0.652  -1.770  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.713   3.055  -0.330  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.303   2.362   0.256  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.142   2.910  -1.494  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.081   1.710  -0.880  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.788   1.864  -2.541  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.718  -1.532  -2.336  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.893  -1.067  -0.644  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.974   1.247  -1.291  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.914  -0.348  -3.833  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.610   1.282  -3.519  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.825   1.056  -3.720  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.414  -1.300  -2.027  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.365  -0.115   0.573  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.240  -1.888   0.125  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.210  -0.078   1.447  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.192  -1.362   3.260  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.032  -1.782   4.473  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.080  -0.191   3.657  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.125  -2.868   3.706  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.710  -3.836   2.170  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.499  -3.644   3.544  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.382  -2.284   0.815  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.249  -0.644   2.184  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.586  -1.944   1.046  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.706  -0.546  -0.787  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.959  -0.939  -0.778  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.926   0.824  -1.348  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.987   0.295   0.004  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.030   0.194   2.766  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.561  -0.034   1.903  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.377  -1.346   1.796  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.256   3.236  -0.767  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.070   3.773   0.431  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.806   1.825  -1.847  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.604   3.014  -1.123  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.942   1.361   2.076  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.223   1.640   1.437  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.455   2.890   1.270  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.377  -2.611  -0.979  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.509  -1.917  -2.348  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.388  -2.682  -0.961  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.022   2.297  -1.046  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.441   2.077  -0.079  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.095   1.442   0.529  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.172   1.696  -2.755  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.420  -0.010  -3.262  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   45                                             
CONECT    6    5   46   47   48                                             
CONECT    7    5    8   49   50                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   51   52                                             
CONECT   11   10   12   13   53                                             
CONECT   12   11   54   55   56                                             
CONECT   13   11   14   37   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   35   60                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17   61   62   63                                             
CONECT   19   17   64   65   66                                             
CONECT   20   17   21                                                       
CONECT   21   20   22   34   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   24   31   70                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   71   72   73                                             
CONECT   26   24   74   75   76                                             
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   77   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   30   32   33   23                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   34   40                                                  
CONECT   34   33   35   21                                                  
CONECT   35   34   36   37   15                                             
CONECT   36   35   84   85   86                                             
CONECT   37   35   38   39   13                                             
CONECT   38   37   87   88   89                                             
CONECT   39   37   40   90   91                                             
CONECT   40   39   41   33                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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    0.2558    0.3292   -1.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4834    1.5564   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.6654   -2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.9264   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1420    2.9098   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.7098   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4144   -1.3002   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2099   -0.0780    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.3621    3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.7818    4.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7097   -3.8359    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -3.6442    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
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 14 15  1  0
 15 16  1  0
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 17 18  1  1
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 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  2  0
 37 13  1  0
 35 15  1  0
 34 21  1  0
 31 23  1  0
 40 33  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  6
 14 58  1  0
 14 59  1  0
 15 60  1  1
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  6
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl ganoderic acid a acetonide	Generator
Methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0,.0,.0,]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoic acid	Generator

Chemical Formula

C₃₄H₅₀O₇

Average Mass

570.7670 Da

Monoisotopic Mass

570.35565 Da

IUPAC Name

methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate

Traditional Name

methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@@H]2OC(C)(C)O[C@H]3C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C4=C3[C@@]2(C)[C@]1(C)CC4=O

InChI Identifier

InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3/t18-,19-,21-,23+,24+,26+,32+,33-,34+/m1/s1

InChI Key

UPFROXHCAPHGNO-MHOQKGQJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma lucidum	NPAtlas	21924611

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
Bile acid, alcohol, or derivatives
Gamma-keto acid
1,3-dioxepane
Ketal
Cyclohexenone
Dioxepane
Fatty acid ester
Fatty acyl
Keto acid
Methyl ester
Carboxylic acid ester
Cyclic ketone
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	4.49	ALOGPS
logP	5.15	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	17.83	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	155.91 m³·mol⁻¹	ChemAxon
Polarizability	65 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA000961

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28484364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57402629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee I, Ahn B, Choi J, Hattori M, Min B, Bae K: Selective cholinesterase inhibition by lanostane triterpenes from fruiting bodies of Ganoderma lucidum. Bioorg Med Chem Lett. 2011 Nov 1;21(21):6603-7. doi: 10.1016/j.bmcl.2011.04.042. Epub 2011 Apr 17. [PubMed:21924611 ]

Showing NP-Card for methyl ganoderate A acetonide (NP0010324)

MOL for NP0010324 (methyl ganoderate A acetonide)

3D MOL for NP0010324 (methyl ganoderate A acetonide)

3D SDF for NP0010324 (methyl ganoderate A acetonide)

3D-SDF for NP0010324 (methyl ganoderate A acetonide)

PDB for NP0010324 (methyl ganoderate A acetonide)

3D PDB for NP0010324 (methyl ganoderate A acetonide)

SMILES for NP0010324 (methyl ganoderate A acetonide)

INCHI for NP0010324 (methyl ganoderate A acetonide)

Structure for NP0010324 (methyl ganoderate A acetonide)

3D Structure for NP0010324 (methyl ganoderate A acetonide)