NP-MRD: Showing NP-Card for (22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid (NP0015055)

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Record Information

Version

1.0

Created at

2021-01-06 00:10:53 UTC

Updated at

2021-07-15 17:18:55 UTC

NP-MRD ID

NP0015055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid

Provided By

NPAtlas

Description

(22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid is found in Ganoderma sp. BCC 16642. It was first documented in 2016 (PMID: 26716912). Based on a literature review very few articles have been published on CHEMBL3785841.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107093D          

 91 94  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107093D          

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M  END
> <DATABASE_ID>
NP0015055

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10,20,25-27,29H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,25+,26-,27-,29-,32+,33+,34+/m0/s1

> <INCHI_KEY>
UVAQIPOTFIONBQ-YZQFCQQCSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.767

> <EXACT_MASS>
570.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.19385048150517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.804567782333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.69283621667153

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416203710926403

> <JCHEM_PKA_STRONGEST_BASIC>
-6.634780601187646

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
156.85060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
    6.2904    4.2514   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    2.9653   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050    2.5685   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    2.2214   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    0.9787   -0.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9125   -0.1642   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -1.5205   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -2.3103   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521   -1.7548   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -3.6878   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -4.2343   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407   -4.4709   -1.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.2473   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5038    2.2920   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    0.2418   -0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0050   -0.2087    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -0.0805    1.7409 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5189   -0.9355    2.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -0.4164    4.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -1.2550    5.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.8248    4.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.4534    0.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0822   -1.8916    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -0.1940    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    0.2136   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.4026   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.0704   -1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.5247   -0.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0807    1.8705   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.4901   -0.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0687    1.8015    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    0.5145   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365    0.9038   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3794    0.4089   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2940    1.0511    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979   -0.8071    0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4915   -1.1185    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1194   -1.9565   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -0.7025    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8396   -0.6431    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -0.3978    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    5.0489   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    4.0677   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    4.5537    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    0.9253   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441   -0.0188   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486   -0.0651    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -2.0491   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283   -1.6044   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971   -2.4835   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -0.8284   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -5.2537   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    2.0030    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    2.0371   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    3.2391   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    2.5324   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.6804   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -1.2267    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    0.5670    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    0.9412    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.7196    6.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.4584    5.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -2.1746    5.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -2.4818    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.2029   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.1977   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    1.4215   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.2943   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -1.0283   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.5157   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    1.8438    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    2.4257    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    2.4296   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    1.7381    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    2.3250    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    2.5452   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    1.3153   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -0.4473   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4247    0.4406   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047    2.0109   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5676   -1.2692    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229   -0.2682    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288   -2.0705    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6792   -1.6242   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -2.4625   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6996   -2.7524   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -1.6013   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -1.5921    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.1616    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.3179    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.4455    2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 25 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 28 15  1  0
 39 30  1  0
 28 22  1  0
 41 24  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
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 17 60  1  1
 20 61  1  0
 20 62  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  6
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.290   4.251  -0.654  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.650   2.965  -1.133  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.805   2.568  -2.303  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.890   2.221  -0.284  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.252   0.979  -0.694  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.912  -0.164  -0.074  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.545  -1.521  -0.409  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.521  -2.310  -0.967  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.852  -1.755  -1.189  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.247  -3.688  -1.336  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.114  -4.234  -1.170  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.241  -4.471  -1.898  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.798   1.247  -0.685  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.504   2.292  -1.732  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.850   0.242  -0.327  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.005  -0.209   1.106  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.587  -0.081   1.741  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.519  -0.936   2.836  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.252  -0.416   4.093  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.161  -1.255   5.318  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.079   0.825   4.192  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.215  -0.453   0.555  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.082  -1.892   0.148  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.684  -0.194   0.666  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.296   0.214  -0.455  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.665   0.403  -1.756  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.207   0.070  -1.776  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.382   0.525  -0.469  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.081   1.871  -0.037  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.765   0.490  -0.336  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.069   1.802   0.312  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.397   0.515  -1.719  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.837   0.904  -1.587  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.379   0.409  -0.293  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.294   1.051   0.215  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.798  -0.807   0.301  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.492  -1.119   1.608  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.119  -1.956  -0.662  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.325  -0.703   0.422  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.840  -0.643   1.848  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.364  -0.398   1.949  0.00  0.00           C+0
HETATM   42  H   UNK     0       6.102   5.049  -1.379  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.350   4.068  -0.448  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.825   4.554   0.308  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.604   0.925  -1.813  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.044  -0.019  -0.111  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.749  -0.065   1.058  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.639  -2.049  -0.301  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.328  -1.604  -0.180  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.497  -2.483  -1.716  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.862  -0.828  -1.795  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.652  -5.254  -1.394  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.734   2.003   0.279  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.927   2.037  -2.724  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.003   3.239  -1.459  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.444   2.532  -1.871  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.991  -0.680  -0.977  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.304  -1.227   1.281  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.588   0.567   1.688  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.401   0.941   2.044  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.571  -0.720   6.221  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.899  -1.458   5.531  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.748  -2.175   5.113  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.208  -2.482   1.106  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.969  -2.203  -0.460  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.876  -2.198  -0.253  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.795   1.422  -2.167  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.175  -0.294  -2.483  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.099  -1.028  -1.874  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.266   0.516  -2.663  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.849   1.844   0.804  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.763   2.426   0.412  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.631   2.430  -0.827  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.805   1.738   1.145  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.190   2.325   0.734  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.525   2.545  -0.406  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.875   1.315  -2.281  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.245  -0.447  -2.219  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.425   0.441  -2.407  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.005   2.011  -1.702  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.568  -1.269   1.361  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.423  -0.268   2.297  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.129  -2.071   2.030  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.679  -1.624  -1.542  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.169  -2.462  -1.002  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.700  -2.752  -0.160  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.814  -1.601  -0.035  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.159  -1.592   2.331  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.399   0.162   2.367  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.934  -1.318   2.442  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.144   0.446   2.618  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8   48                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   49   50   51                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   52                                                       
CONECT   13    5   14   15   53                                             
CONECT   14   13   54   55   56                                             
CONECT   15   13   16   28   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   22   60                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   61   62   63                                             
CONECT   21   19                                                            
CONECT   22   17   23   24   28                                             
CONECT   23   22   64   65   66                                             
CONECT   24   22   25   41                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   67   68                                             
CONECT   27   26   28   69   70                                             
CONECT   28   27   29   15   22                                             
CONECT   29   28   71   72   73                                             
CONECT   30   25   31   32   39                                             
CONECT   31   30   74   75   76                                             
CONECT   32   30   33   77   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36   81   82   83                                             
CONECT   38   36   84   85   86                                             
CONECT   39   36   40   30   87                                             
CONECT   40   39   41   88   89                                             
CONECT   41   40   24   90   91                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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 39 30  1  0
 28 22  1  0
 41 24  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
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 12 52  1  0
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 14 55  1  0
 14 56  1  0
 15 57  1  6
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 16 59  1  0
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 20 62  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  6
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,5S,6S)-5-(Acetyloxy)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₄H₅₀O₇

Average Mass

570.7670 Da

Monoisotopic Mass

570.35565 Da

IUPAC Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,7R,11R,12S,14R,15R)-12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10,20,25-27,29H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,25+,26-,27-,29-,32+,33+,34+/m0/s1

InChI Key

UVAQIPOTFIONBQ-YZQFCQQCSA-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 sp. BCC 16642	NPAtlas	26716912

Chemical Taxonomy

Classification

Not classified

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	5.71	ALOGPS
logP	5.8	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.85 m³·mol⁻¹	ChemAxon
Polarizability	65.19 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

NPAtlas ID

NPA021831

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58914772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127032431

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Sappan M, Danwisetkanjana K, Boonpratuang T, Choeyklin R: Antitubercular Lanostane Triterpenes from Cultures of the Basidiomycete Ganoderma sp. BCC 16642. J Nat Prod. 2016 Jan 22;79(1):161-9. doi: 10.1021/acs.jnatprod.5b00826. Epub 2015 Dec 30. [PubMed:26716912 ]

Showing NP-Card for (22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid (NP0015055)

MOL for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

3D MOL for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

3D SDF for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

3D-SDF for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

PDB for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

3D PDB for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

SMILES for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

INCHI for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

Structure for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)

3D Structure for NP0015055 ((22S,24E)-15α,22-diacetoxy-3-oxolanosta-8,24-dien-26-oic acid)