NP-MRD: Showing NP-Card for andirolide L (NP0041387)

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Record Information

Version

2.0

Created at

2021-06-20 23:18:41 UTC

Updated at

2021-06-30 00:15:52 UTC

NP-MRD ID

NP0041387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

andirolide L

Provided By

JEOL Database JEOL Logo

Description

andirolide L is found in Carapa guianensis, Meliaceae. andirolide L was first documented in 2012 (Tanaka, Y., et al.). Based on a literature review very few articles have been published on Andirolide L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101183D          

 94 98  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101183D          

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M  END
> <DATABASE_ID>
NP0041387

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O12/c1-10-19(4)28(40)48-30-32(5,6)22(15-24(37)44-9)34(8)21-11-13-33(7)23(16-25(38)46-26(33)20-12-14-45-17-20)35(21,42)31(36(30,43)29(34)41)47-27(39)18(2)3/h10,12,14,16-18,21-22,26,30-31,42-43H,11,13,15H2,1-9H3/b19-10+/t21-,22+,26+,30+,31+,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
ZYVZFFINMJLUCK-XXMUTOIGSA-N

> <FORMULA>
C36H46O12

> <MOLECULAR_WEIGHT>
670.752

> <EXACT_MASS>
670.298926921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.67767460957137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6R,11R,12S,13S,14S,16S)-6-(furan-3-yl)-11,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-[(2-methylpropanoyl)oxy]-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-14-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.9796979793333325

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.964028011887848

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.070606654197528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888784135693867

> <JCHEM_POLAR_SURFACE_AREA>
175.87

> <JCHEM_REFRACTIVITY>
168.99389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6R,11R,12S,13S,14S,16S)-6-(furan-3-yl)-11,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-[(2-methylpropanoyl)oxy]-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-14-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
    6.2457    2.2301    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.6414    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    2.3220   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    1.5293   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.8630   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    4.0493   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    1.8326   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    2.2103   -1.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3593    1.5478   -2.6216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5773    1.6251   -3.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    2.3975   -3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    0.0549   -2.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4275   -0.7295   -3.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -1.1754   -4.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.5672   -3.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -1.1173   -5.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -1.5399   -6.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.0590   -1.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6359   -0.4029   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.2874   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    1.8167   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    1.9109   -0.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5005    3.1918    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    0.9705    1.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6145    1.1850    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    1.8814    3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    2.2095    3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.1564    4.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9060    3.3337    5.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    0.9046    5.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.5988    0.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0748   -1.2339    2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.2840    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.7454    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -1.4565    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -0.9811    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -2.6472   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.9592   -0.9262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0691   -4.3297   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -5.4826   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -6.4868   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -6.0337   -3.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -4.7275   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -2.7488   -0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6102   -3.6982    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -3.0446   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -2.5197   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.0109   -0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1349    1.7176    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781    1.5564    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    3.1164    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    3.2579    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    0.5818   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.3001   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    2.0914   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    3.2925   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.9462   -3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    1.3859   -4.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    2.6398   -3.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    3.4349   -3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    2.0246   -4.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    2.4350   -2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -0.4238   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.6701   -3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.1498   -4.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.9007   -6.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.4457   -7.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -2.5886   -6.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -1.3862   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.4050   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.3373   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    3.1907    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.3011    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    2.4366    3.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    4.2254    4.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    3.5762    5.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    3.1145    5.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    0.0758    4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    1.0856    5.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.5768    5.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -0.6913    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.2178    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -2.2472   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -5.5624    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -7.5212   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -4.2199   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -3.5509    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -4.7491    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -3.5600    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -4.1283   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -2.6415   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -3.0643    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.7853   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -0.8973    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 46  1  0
 44 45  1  1
 44 33  1  0
 25 26  1  0
 46 47  1  0
 26 27  2  0
 44 38  1  0
 26 28  1  0
 18 12  1  0
 33 34  2  0
 22  8  1  0
  8  9  1  0
 18 19  1  6
  9 12  1  0
 31 33  1  0
  9 10  1  6
 38 37  1  0
 12 13  1  0
 34 35  1  0
 13 14  1  0
 35 37  1  0
 14 16  1  0
 18 48  1  0
 14 15  2  0
 38 39  1  0
 16 17  1  0
  9 11  1  0
 24 25  1  0
  8  7  1  0
 39 43  2  0
 20 21  2  0
 22 24  1  0
 31 32  1  1
 24 31  1  0
 28 29  1  0
 48 31  1  0
 28 30  1  0
 18 20  1  0
  7  5  1  0
 43 42  1  0
  5  6  2  0
 42 41  1  0
  5  3  1  0
 41 40  2  0
  3  2  2  0
 40 39  1  0
  2  1  1  0
 48 47  1  0
  3  4  1  0
 35 36  2  0
 22 23  1  1
 22 20  1  0
 24 73  1  1
 48 94  1  1
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 34 82  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 38 83  1  6
 43 86  1  0
 41 85  1  0
 40 84  1  0
 45 87  1  0
 45 88  1  0
 45 89  1  0
 28 74  1  6
  8 56  1  6
 12 63  1  1
 10 57  1  0
 10 58  1  0
 10 59  1  0
 13 64  1  0
 13 65  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 32 81  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
 23 72  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.246   2.230   1.266  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.900   2.641   0.761  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.341   2.322  -0.421  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.940   1.529  -1.538  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.982   2.863  -0.657  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.705   4.049  -0.611  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.129   1.833  -0.926  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.772   2.210  -1.250  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.359   1.548  -2.622  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.577   1.625  -3.579  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.746   2.397  -3.306  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.097   0.055  -2.366  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.428  -0.730  -3.672  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.782  -1.175  -4.465  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.827  -1.567  -3.964  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.520  -1.117  -5.797  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.605  -1.540  -6.625  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.251  -0.059  -1.278  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.636  -0.403  -1.886  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.431   1.287  -0.576  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.523   1.817  -0.367  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.163   1.911  -0.052  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.500   3.192   0.529  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.321   0.971   1.090  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.615   1.185   2.216  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.131   1.881   3.291  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.035   2.209   3.448  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.257   2.156   4.271  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.906   3.334   5.176  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.548   0.905   5.089  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.314  -0.599   0.810  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.075  -1.234   2.095  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.632  -1.284   0.420  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.845  -0.745   0.664  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.127  -1.456   0.481  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.169  -0.981   0.910  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.081  -2.647  -0.149  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.910  -2.959  -0.926  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.069  -4.330  -1.529  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.672  -5.483  -0.943  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.594  -6.487  -1.878  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.997  -6.034  -3.009  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.698  -4.728  -2.799  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.609  -2.749  -0.072  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.610  -3.698   1.155  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.371  -3.045  -0.943  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.935  -2.520  -0.372  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.929  -1.011  -0.064  0.00  0.00           C+0
HETATM   49  H   UNK     0       6.135   1.718   2.227  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.778   1.556   0.592  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.868   3.116   1.423  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.333   3.258   1.461  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.410   0.582  -1.673  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.996   1.300  -1.381  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.872   2.091  -2.476  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.742   3.293  -1.437  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.380   0.946  -3.275  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.303   1.386  -4.612  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.993   2.640  -3.600  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.412   3.435  -3.430  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.979   2.025  -4.308  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.684   2.435  -2.751  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.789  -0.424  -1.941  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.938  -1.670  -3.442  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.096  -0.150  -4.315  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.479  -0.901  -6.465  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.293  -1.446  -7.668  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.850  -2.589  -6.429  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.675  -1.386  -2.359  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.419  -0.405  -1.118  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.932   0.337  -2.638  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.470   3.191   0.675  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.305   1.301   1.419  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.146   2.437   3.691  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.675   4.225   4.583  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.742   3.576   5.840  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.031   3.115   5.798  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.856   0.076   4.442  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.354   1.086   5.808  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.661   0.577   5.643  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.583  -0.691   2.567  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.985   0.218   1.136  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.910  -2.247  -1.764  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.113  -5.562   0.041  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.908  -7.521  -1.896  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.232  -4.220  -3.633  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.492  -3.551   1.788  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.597  -4.749   0.848  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.732  -3.560   1.792  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.263  -4.128  -1.083  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.512  -2.642  -1.946  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.155  -3.064   0.555  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.753  -2.785  -1.047  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.798  -0.897   0.609  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   52                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   53   54   55                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   22    9    7   56                                             
CONECT    9    8   12   10   11                                             
CONECT   10    9   57   58   59                                             
CONECT   11    9   60   61   62                                             
CONECT   12   18    9   13   63                                             
CONECT   13   12   14   64   65                                             
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   66   67   68                                             
CONECT   18   12   19   48   20                                             
CONECT   19   18   69   70   71                                             
CONECT   20   21   18   22                                                  
CONECT   21   20                                                            
CONECT   22    8   24   23   20                                             
CONECT   23   22   72                                                       
CONECT   24   25   22   31   73                                             
CONECT   25   26   24                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   74                                             
CONECT   29   28   75   76   77                                             
CONECT   30   28   78   79   80                                             
CONECT   31   33   32   24   48                                             
CONECT   32   31   81                                                       
CONECT   33   44   34   31                                                  
CONECT   34   33   35   82                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   38   35                                                       
CONECT   38   44   37   39   83                                             
CONECT   39   38   43   40                                                  
CONECT   40   41   39   84                                                  
CONECT   41   42   40   85                                                  
CONECT   42   43   41                                                       
CONECT   43   39   42   86                                                  
CONECT   44   46   45   33   38                                             
CONECT   45   44   87   88   89                                             
CONECT   46   44   47   90   91                                             
CONECT   47   46   48   92   93                                             
CONECT   48   18   31   47   94                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   38                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   43                                                            
CONECT   87   45                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
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
    6.2457    2.2301    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.6414    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    2.3220   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    1.5293   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.8630   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    4.0493   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    1.8326   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    2.2103   -1.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3593    1.5478   -2.6216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5773    1.6251   -3.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    2.3975   -3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    0.0549   -2.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4275   -0.7295   -3.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -1.1754   -4.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.5672   -3.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -1.1173   -5.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -1.5399   -6.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.0590   -1.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6359   -0.4029   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.2874   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    1.8167   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    1.9109   -0.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5005    3.1918    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    0.9705    1.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6145    1.1850    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    1.8814    3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    2.2095    3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.1564    4.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9060    3.3337    5.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    0.9046    5.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.5988    0.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0748   -1.2339    2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.2840    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.7454    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -1.4565    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -0.9811    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -2.6472   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.9592   -0.9262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0691   -4.3297   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -5.4826   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -6.4868   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -6.0337   -3.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -4.7275   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -2.7488   -0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6102   -3.6982    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -3.0446   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -2.5197   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.0109   -0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1349    1.7176    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781    1.5564    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    3.1164    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    3.2579    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    0.5818   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.3001   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3796    0.9462   -3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    1.3859   -4.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    2.6398   -3.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    3.4349   -3.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    2.0246   -4.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7891   -0.4238   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.6701   -3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.1498   -4.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.9007   -6.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.4457   -7.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -2.5886   -6.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -1.3862   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.4050   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.3373   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    3.1907    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.3011    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7981   -0.8973    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  1  0
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 18 12  1  0
 33 34  2  0
 22  8  1  0
  8  9  1  0
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 30 79  1  0
 30 80  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
 23 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆O₁₂

Average Mass

670.7520 Da

Monoisotopic Mass

670.29893 Da

IUPAC Name

(1S,2R,5R,6R,11R,12S,13S,14S,16S)-6-(furan-3-yl)-11,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-[(2-methylpropanoyl)oxy]-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-9-en-14-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H46O12/c1-10-19(4)28(40)48-30-32(5,6)22(15-24(37)44-9)34(8)21-11-13-33(7)23(16-25(38)46-26(33)20-12-14-45-17-20)35(21,42)31(36(30,43)29(34)41)47-27(39)18(2)3/h10,12,14,16-18,21-22,26,30-31,42-43H,11,13,15H2,1-9H3/b19-10+/t21-,22+,26+,30+,31+,33-,34-,35-,36+/m1/s1

InChI Key

ZYVZFFINMJLUCK-XXMUTOIGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Carapa guianensis	JEOL database	Tanaka, Y., et al, Tetrahedron 68, 3669 (2012)

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	3.67	ALOGPS
logP	4.98	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	175.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.99 m³·mol⁻¹	ChemAxon
Polarizability	68.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101576598

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, Y., et al. (2012). Tanaka, Y., et al, Tetrahedron 68, 3669 (2012). Tetrahedron.

Showing NP-Card for andirolide L (NP0041387)

MOL for NP0041387 (andirolide L)

3D MOL for NP0041387 (andirolide L)

3D SDF for NP0041387 (andirolide L)

3D-SDF for NP0041387 (andirolide L)

PDB for NP0041387 (andirolide L)

3D PDB for NP0041387 (andirolide L)

SMILES for NP0041387 (andirolide L)

INCHI for NP0041387 (andirolide L)

Structure for NP0041387 (andirolide L)

3D Structure for NP0041387 (andirolide L)