NP-MRD: Showing NP-Card for Sandrapin D (NP0027175)

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Record Information

Version

2.0

Created at

2021-06-19 18:52:11 UTC

Updated at

2021-06-29 23:53:08 UTC

NP-MRD ID

NP0027175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sandrapin D

Provided By

JEOL Database JEOL Logo

Description

Sandrapin D is found in Sandoricum koetjape. Sandrapin D was first documented in 2004 (Ismail, I. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120523D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192120523D          

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M  END
> <DATABASE_ID>
NP0027175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])C(=C([H])[H])[C@@]3(O[C@@]4([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]4(C2=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23-,24-,26-,27-,28-,29-,30+,34-,35-,36+/m0/s1

> <INCHI_KEY>
JTROEEVVYGRQMU-MSMBMIHKSA-N

> <FORMULA>
C36H44O14

> <MOLECULAR_WEIGHT>
700.734

> <EXACT_MASS>
700.273106097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.15906801859218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2296412169999966

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.787432818609183

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110411980718665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8711565584059286

> <JCHEM_POLAR_SURFACE_AREA>
191.17

> <JCHEM_REFRACTIVITY>
168.97749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -0.1534   -1.2142    3.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.4520    2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.0970    2.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6094   -0.9830    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -1.2711    2.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.7089    0.8891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6750   -3.1889    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0229   -0.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6833   -1.0096    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    0.1683    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.1517    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -0.0221    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    1.0130    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.4848   -1.7401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4448   -2.8400   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.4412   -2.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.5041   -1.9542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9713   -2.1069   -3.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.4567   -4.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -2.2607   -5.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.3777   -3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -2.3100   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8907   -2.2685   -1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -3.3677   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -4.2930   -0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -3.3575   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -4.7010   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -2.2176   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839   -2.0133   -2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -1.7226    0.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2044   -0.3902    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.1334    1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9270    0.0785    1.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3881   -1.2777    1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -1.5339    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -2.9412    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.7340    2.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    0.9465    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    0.6555   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    2.1409    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    2.2963    0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0004    3.7500    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    4.8835    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    5.9961    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    5.6328    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    4.2769    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    1.6130    1.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5164    2.3790    3.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.3901    1.9961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2511    2.4742    2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -1.5245    4.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -1.5501    3.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    0.3283    3.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -3.5646    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -3.8675    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -3.3163    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    0.0259   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -1.9331    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -0.9364   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314    1.9630    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    0.7429    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    1.1051    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -3.0322   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -2.8680   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -3.6870   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.5682   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.4140   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582   -0.6681   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -0.4698   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.7365   -5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -3.2345   -5.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -2.3808   -5.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -3.3520   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -5.4492   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -5.0210   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -4.7173   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.2931   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306   -1.2159   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -1.7053   -3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -2.9001   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -2.3360    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.5098    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -3.6086    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518   -3.2754    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -2.9846    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    1.8119   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    4.8829    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    7.0598    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    3.8399   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    2.5432    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    3.3685    3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    1.8547    4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    1.2978    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    2.3475    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
 30 31  1  0
 22 17  1  0
 22 23  1  0
  2 32  1  0
 14 16  1  0
 47 49  1  0
  2  1  2  3
 49  3  1  0
 38 39  2  0
 47 32  1  0
  4  5  2  0
  6  7  1  1
  3 53  1  1
  6  8  1  0
 49 50  1  0
 22 30  1  0
 47 48  1  1
 17 14  1  0
  9 10  1  0
 14  8  1  0
 10 11  2  0
  6 30  1  0
 10 12  1  0
 47 41  1  0
 23 24  1  0
 32 33  1  0
 24 26  1  0
 33 38  1  0
 26 28  2  0
 38 40  1  0
 24 25  2  0
 40 41  1  0
 28 77  1  0
 42 46  2  0
 28 29  1  0
  6  4  1  0
 26 27  1  0
  8  9  1  0
 17 18  1  0
  3  4  1  0
 18 19  1  0
  3  2  1  0
 19 20  1  0
 19 21  2  0
 46 45  1  0
 33 34  1  0
 45 44  1  0
 34 35  1  0
 44 43  2  0
 35 36  1  0
 43 42  1  0
 35 37  2  0
 32 31  1  6
 41 42  1  0
 12 13  1  0
 22 73  1  1
 17 69  1  6
 30 81  1  1
 15 63  1  0
 15 64  1  0
 15 65  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  6
  9 58  1  0
  9 59  1  0
 49 93  1  6
 33 82  1  1
 41 86  1  6
 46 89  1  0
 44 88  1  0
 43 87  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
  1 51  1  0
  1 52  1  0
 50 94  1  0
 48 90  1  0
 48 91  1  0
 48 92  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.153  -1.214   3.916  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.319  -0.452   2.919  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.718   0.097   2.840  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.609  -0.983   2.235  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.657  -1.271   2.835  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.278  -1.709   0.889  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.675  -3.189   1.162  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.143  -1.023  -0.265  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.683  -1.010   0.015  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.168   0.168   0.846  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.500   1.152   1.140  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.474  -0.022   1.183  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.024   1.013   1.999  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.804  -1.485  -1.740  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.445  -2.840  -2.120  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.370  -0.441  -2.751  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.260  -1.504  -1.954  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.971  -2.107  -3.243  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.079  -1.457  -4.041  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.172  -2.261  -5.279  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.442  -0.378  -3.803  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.516  -2.310  -0.880  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.891  -2.268  -1.217  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.612  -3.368  -0.898  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.210  -4.293  -0.207  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.954  -3.357  -1.560  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.623  -4.701  -1.576  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.460  -2.218  -2.072  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.784  -2.013  -2.737  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.747  -1.723   0.534  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.204  -0.390   0.518  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.402   0.133   1.732  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.927   0.079   1.661  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.388  -1.278   1.519  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.583  -1.534   2.120  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.023  -2.941   1.866  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.223  -0.734   2.789  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.426   0.947   0.507  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.416   0.656  -0.160  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.804   2.141   0.330  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.369   2.296   0.530  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000   3.750   0.423  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.851   4.883   0.594  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.072   5.996   0.382  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.200   5.633   0.086  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.238   4.277   0.110  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.065   1.613   1.843  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.516   2.379   3.067  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.593   1.390   1.996  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.251   2.474   2.635  0.00  0.00           O+0
HETATM   51  H   UNK     0       0.489  -1.525   4.738  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.185  -1.550   3.958  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.094   0.328   3.844  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.138  -3.565   2.043  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.433  -3.868   0.346  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.738  -3.316   1.381  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.834   0.026  -0.265  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.004  -1.933   0.501  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.251  -0.936  -0.917  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.031   1.963   1.456  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.055   0.743   2.240  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.461   1.105   2.934  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.353  -3.032  -3.196  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.515  -2.868  -1.892  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.978  -3.687  -1.618  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.012   0.568  -2.518  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.463  -0.414  -2.761  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.058  -0.668  -3.777  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.893  -0.470  -1.937  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.894  -1.736  -5.912  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.588  -3.235  -5.010  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.760  -2.381  -5.838  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.845  -3.352  -0.941  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.959  -5.449  -2.024  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.864  -5.021  -0.557  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.549  -4.717  -2.154  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.884  -1.293  -2.001  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.331  -1.216  -2.223  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.631  -1.705  -3.776  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.420  -2.900  -2.735  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.174  -2.336   1.240  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.338   0.510   2.581  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.159  -3.609   1.820  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.652  -3.275   2.697  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.593  -2.985   0.937  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.099   1.812  -0.338  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.905   4.883   0.835  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.264   7.060   0.398  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.203   3.840  -0.109  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.595   2.543   2.977  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.058   3.369   3.173  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.343   1.855   4.012  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.041   1.298   1.010  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.210   2.348   2.476  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2   32    1    3                                                  
CONECT    3   49   53    4    2                                             
CONECT    4    5    6    3                                                  
CONECT    5    4                                                            
CONECT    6    7    8   30    4                                             
CONECT    7    6   54   55   56                                             
CONECT    8    6   14    9   57                                             
CONECT    9   10    8   58   59                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   60   61   62                                             
CONECT   14   15   16   17    8                                             
CONECT   15   14   63   64   65                                             
CONECT   16   14   66   67   68                                             
CONECT   17   22   14   18   69                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   70   71   72                                             
CONECT   21   19                                                            
CONECT   22   17   23   30   73                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   28   27                                                  
CONECT   27   26   74   75   76                                             
CONECT   28   26   77   29                                                  
CONECT   29   28   78   79   80                                             
CONECT   30   31   22    6   81                                             
CONECT   31   30   32                                                       
CONECT   32    2   47   33   31                                             
CONECT   33   32   38   34   82                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   83   84   85                                             
CONECT   37   35                                                            
CONECT   38   39   33   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   47   40   42   86                                             
CONECT   42   46   43   41                                                  
CONECT   43   44   42   87                                                  
CONECT   44   45   43   88                                                  
CONECT   45   46   44                                                       
CONECT   46   42   45   89                                                  
CONECT   47   49   32   48   41                                             
CONECT   48   47   90   91   92                                             
CONECT   49   47    3   50   93                                             
CONECT   50   49   94                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   33                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   41                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
CONECT   90   48                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
   -0.1534   -1.2142    3.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.4520    2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.0970    2.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6094   -0.9830    2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -1.2711    2.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.7089    0.8891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6750   -3.1889    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.0229   -0.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6833   -1.0096    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    0.1683    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.1517    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   -0.0221    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    1.0130    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.4848   -1.7401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4448   -2.8400   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.4412   -2.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.5041   -1.9542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9713   -2.1069   -3.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.4567   -4.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -2.2607   -5.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.3777   -3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -2.3100   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8907   -2.2685   -1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -3.3677   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -4.2930   -0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -3.3575   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -4.7010   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -2.2176   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839   -2.0133   -2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -1.7226    0.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2044   -0.3902    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.1334    1.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9270    0.0785    1.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3881   -1.2777    1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -1.5339    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -2.9412    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.7340    2.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    0.9465    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    0.6555   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    2.1409    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    2.2963    0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0004    3.7500    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    4.8835    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    5.9961    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    5.6328    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    4.2769    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    1.6130    1.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5164    2.3790    3.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.3901    1.9961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2511    2.4742    2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -1.5245    4.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -1.5501    3.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7384   -3.3163    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    0.0259   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -1.9331    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -0.9364   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314    1.9630    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    0.7429    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    1.1051    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -3.0322   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -2.8680   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -3.6870   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.5682   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.4140   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582   -0.6681   -3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -0.4698   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.7365   -5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7596   -2.3808   -5.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2104    2.3475    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
 30 31  1  0
 22 17  1  0
 22 23  1  0
  2 32  1  0
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  2  1  2  3
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 38 39  2  0
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 48 92  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₄

Average Mass

700.7340 Da

Monoisotopic Mass

700.27311 Da

IUPAC Name

(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]2([H])C(=C([H])[H])[C@@]3(O[C@@]4([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]4(C2=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H]

InChI Identifier

InChI=1S/C36H44O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23-,24-,26-,27-,28-,29-,30+,34-,35-,36+/m0/s1

InChI Key

JTROEEVVYGRQMU-MSMBMIHKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sandoricum koetjape	JEOL database	Ismail, I. S., et al, Chem. Pharm. Bull. 52, 1145 (2004)

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	3.03	ALOGPS
logP	3.23	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	191.17 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.98 m³·mol⁻¹	ChemAxon
Polarizability	70.16 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

Not Available

References

General References

Ismail, I. S., et al. (2004). Ismail, I. S., et al, Chem. Pharm. Bull. 52, 1145 (2004). Chem. Pharm. Bull..

Showing NP-Card for Sandrapin D (NP0027175)

MOL for NP0027175 (Sandrapin D)

3D MOL for NP0027175 (Sandrapin D)

3D SDF for NP0027175 (Sandrapin D)

3D-SDF for NP0027175 (Sandrapin D)

PDB for NP0027175 (Sandrapin D)

3D PDB for NP0027175 (Sandrapin D)

SMILES for NP0027175 (Sandrapin D)

INCHI for NP0027175 (Sandrapin D)

Structure for NP0027175 (Sandrapin D)

3D Structure for NP0027175 (Sandrapin D)