NP-MRD: Showing NP-Card for xylogranin A (NP0042785)

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Record Information

Version

2.0

Created at

2021-06-21 00:21:54 UTC

Updated at

2021-06-30 00:18:04 UTC

NP-MRD ID

NP0042785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xylogranin A

Provided By

JEOL Database JEOL Logo

Description

xylogranin A is found in Xylocarpus granatum (Meliaceae). xylogranin A was first documented in 2013 (Toume, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102213D          

 93 98  0  0  0  0            999 V2000
    3.1763   -2.3738   -4.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.8149   -4.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.8698   -3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.4822   -3.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -0.3310   -4.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3765    0.0493   -2.6367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6067    1.0235   -2.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7698    0.3849   -3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.2937   -3.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    1.4776   -1.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4032    2.7180   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    3.5289   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    3.2233    0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7669    1.2810    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    1.8351    2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    1.6772    1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.7108    3.5877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0867    2.4700    4.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    2.5124    4.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0503   -1.4985   -1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5746   -1.3065   -0.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8006    5.1171    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1935    1.0816    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    3.7483    3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.6752    4.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102213D          

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M  END
> <DATABASE_ID>
NP0042785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12O[C@@]34C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1(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@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(O[H])[C@@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,15-18,20-21,25,28-29,40-41H,10,12,14H2,1-9H3/t20-,21-,25-,28-,29-,31+,32+,33+,34-,35+/m0/s1

> <INCHI_KEY>
MGVSQYZKOABXSP-WWRSTKGUSA-N

> <FORMULA>
C35H46O12

> <MOLECULAR_WEIGHT>
658.741

> <EXACT_MASS>
658.298926921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.10824010476557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6R,7R,10S,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.5038732013333345

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.924271552081317

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.385168435573549

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8771394556517205

> <JCHEM_POLAR_SURFACE_AREA>
168.02999999999997

> <JCHEM_REFRACTIVITY>
162.09070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R,7R,10S,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    3.1763   -2.3738   -4.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.8149   -4.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.8698   -3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.4822   -3.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -0.3310   -4.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    0.0493   -2.6367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6067    1.0235   -2.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7698    0.3849   -3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.2937   -3.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    1.4776   -1.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4032    2.7180   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    3.5289   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    3.2233    0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    4.8134    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1754    5.5979   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    5.6705    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.4514   -0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0279    0.5329    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596    0.5433    0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7669    1.2810    1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    1.8351    2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    1.6772    1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.7108    3.5877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0867    2.4700    4.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    2.5124    4.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.9873    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3687   -1.7024    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -0.9912   -0.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0503   -1.4985   -1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -1.2024   -1.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8696   -2.5163   -2.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.3065   -0.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3531   -2.6198   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -2.6409    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -2.6677    1.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7845   -4.0290    2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -1.5512    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.1979    3.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.7172    4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -1.4971    5.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.4235    4.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -2.4276    3.1303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6274   -3.4069    3.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -4.6721    3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -5.1936    3.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   -4.3358    2.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -3.2534    2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -2.8665   -3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.5994   -5.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -3.1238   -5.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.0480   -4.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    0.5418   -4.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.6751   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.0700   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.1643   -4.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.5461   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    3.0617   -3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    2.0843   -4.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    2.7270   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    1.7239   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    4.5340    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    6.5444   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    5.0316   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    5.8209   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    5.1171    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    5.9800    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    6.5723    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    1.4596    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    1.0816    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    3.7483    3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.6752    4.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.4307    5.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    3.1206    5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    2.7349    3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    3.1787    5.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    1.4831    4.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.2016   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -2.4012   -3.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -2.8615   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -3.3279   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -0.5310   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -3.4920   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -2.7057   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -1.7650    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -3.5235    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -4.1815    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -4.1129    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -4.8677    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.5461    3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.4271    3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -5.1384    4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -6.1103    4.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -2.4701    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 32 26  1  0
 30 31  1  6
 19 20  1  0
 30 28  1  0
 17 18  1  1
 30 32  1  0
 28 27  1  0
 26 27  1  0
 35 42  1  0
 28 29  1  6
 37 38  2  0
 35 36  1  1
 38 39  1  0
 42 43  1  0
 43 47  2  0
 39 41  1  0
 41 42  1  0
 28 17  1  0
 39 40  2  0
 47 46  1  0
 46 45  1  0
 45 44  2  0
 44 43  1  0
 32 33  1  0
  5  3  1  0
 30  6  1  0
  3  2  1  0
 26 37  1  1
  2  1  1  0
 17 10  1  0
  3  4  2  0
  6  7  1  0
 11 12  1  0
 35 34  1  0
 12 14  1  0
 10  7  1  0
 14 15  1  0
 34 33  1  0
 14 16  1  0
  7  8  1  6
 12 13  2  0
 35 37  1  0
 20 21  1  0
 10 11  1  0
 21 23  1  0
 17 19  1  0
 23 24  1  0
  7  9  1  0
 23 25  1  0
 19 26  1  0
 21 22  2  0
 19 69  1  6
 32 81  1  6
 34 84  1  0
 34 85  1  0
 33 82  1  0
 33 83  1  0
 38 89  1  0
 42 90  1  6
  6 53  1  1
 10 60  1  6
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
  5 51  1  0
  5 52  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 18 68  1  0
 29 77  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 47 93  1  0
 45 92  1  0
 44 91  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 14 61  1  1
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 23 70  1  6
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  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       3.176  -2.374  -4.853  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.862  -1.815  -4.866  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.650  -0.870  -3.911  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.484  -0.482  -3.104  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.240  -0.331  -4.014  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.377   0.049  -2.637  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.607   1.024  -2.756  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.770   0.385  -3.550  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.221   2.294  -3.572  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.090   1.478  -1.321  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.403   2.718  -0.973  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.990   3.529  -0.049  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.985   3.223   0.594  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.196   4.813   0.112  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.175   5.598  -1.196  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.778   5.670   1.234  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.889   0.451  -0.179  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.028   0.533   0.718  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.560   0.543   0.620  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.767   1.281   1.836  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.351   1.835   2.381  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.477   1.677   1.924  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.042   2.711   3.588  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.087   2.470   4.676  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.360   2.512   4.161  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.135  -0.987   0.729  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.369  -1.702   0.500  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.804  -0.991  -0.672  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.050  -1.498  -1.072  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.620  -1.202  -1.672  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.870  -2.516  -2.445  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.575  -1.307  -0.625  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.353  -2.620  -0.611  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.291  -2.641   0.591  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.520  -2.668   1.928  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.785  -4.029   2.070  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.473  -1.551   1.998  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.042  -1.198   3.225  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.615  -1.717   4.478  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.064  -1.497   5.548  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.762  -2.424   4.380  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.489  -2.428   3.130  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.627  -3.407   3.225  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.642  -4.672   3.884  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.902  -5.194   3.707  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.671  -4.336   2.993  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.902  -3.253   2.715  0.00  0.00           C+0
HETATM   48  H   UNK     0       3.373  -2.866  -3.896  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.924  -1.599  -5.052  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.234  -3.124  -5.646  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.397  -1.048  -4.541  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.330   0.542  -4.666  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.390   0.675  -2.160  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.624   1.070  -3.605  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.474   0.164  -4.582  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.135  -0.546  -3.126  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.000   3.062  -3.491  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.112   2.084  -4.641  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.277   2.727  -3.223  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.157   1.724  -1.406  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.174   4.534   0.394  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.638   6.544  -1.077  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.676   5.032  -1.990  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.191   5.821  -1.541  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.801   5.117   2.179  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.805   5.980   1.009  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.176   6.572   1.388  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.075   1.460   1.042  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.194   1.082   0.033  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.121   3.748   3.241  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.097   2.675   4.305  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.068   1.431   5.021  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.911   3.121   5.539  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.129   2.735   3.414  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.529   3.179   5.014  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.513   1.483   4.501  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.655  -1.202  -0.362  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.676  -2.401  -3.176  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.017  -2.861  -2.982  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.174  -3.328  -1.774  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.330  -0.531  -0.800  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.695  -3.492  -0.585  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.948  -2.706  -1.527  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.952  -1.765   0.550  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.936  -3.523   0.503  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.380  -4.181   3.077  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.063  -4.113   1.381  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.457  -4.868   1.861  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.809  -0.546   3.376  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.940  -1.427   3.039  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.831  -5.138   4.426  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.384  -6.110   4.016  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.393  -2.470   2.153  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   51   52                                             
CONECT    6    5   30    7   53                                             
CONECT    7    6   10    8    9                                             
CONECT    8    7   54   55   56                                             
CONECT    9    7   57   58   59                                             
CONECT   10   17    7   11   60                                             
CONECT   11   12   10                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   61                                             
CONECT   15   14   62   63   64                                             
CONECT   16   14   65   66   67                                             
CONECT   17   18   28   10   19                                             
CONECT   18   17   68                                                       
CONECT   19   20   17   26   69                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   70                                             
CONECT   24   23   71   72   73                                             
CONECT   25   23   74   75   76                                             
CONECT   26   32   27   37   19                                             
CONECT   27   28   26                                                       
CONECT   28   30   27   29   17                                             
CONECT   29   28   77                                                       
CONECT   30   31   28   32    6                                             
CONECT   31   30   78   79   80                                             
CONECT   32   26   30   33   81                                             
CONECT   33   32   34   82   83                                             
CONECT   34   35   33   84   85                                             
CONECT   35   42   36   34   37                                             
CONECT   36   35   86   87   88                                             
CONECT   37   38   26   35                                                  
CONECT   38   37   39   89                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   35   43   41   90                                             
CONECT   43   42   47   44                                                  
CONECT   44   45   43   91                                                  
CONECT   45   46   44   92                                                  
CONECT   46   47   45                                                       
CONECT   47   43   46   93                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   42                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   47                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

RDKit          3D

93 98  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₂

Average Mass

658.7410 Da

Monoisotopic Mass

658.29893 Da

IUPAC Name

(1R,6R,7R,10S,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-18-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12O[C@@]34C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1(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@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2(O[H])[C@@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H46O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,15-18,20-21,25,28-29,40-41H,10,12,14H2,1-9H3/t20-,21-,25-,28-,29-,31+,32+,33+,34-,35+/m0/s1

InChI Key

MGVSQYZKOABXSP-WWRSTKGUSA-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
Xylocarpus granatum	JEOL database	Toume, K., et. al, Org. Lett. 15, 6106 (2013)

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	3.39	ALOGPS
logP	4.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	168.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.09 m³·mol⁻¹	ChemAxon
Polarizability	68.11 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Toume, K., et al. (2013). Toume, K., et. al, Org. Lett. 15, 6106 (2013). Org. Lett..

Showing NP-Card for xylogranin A (NP0042785)

MOL for NP0042785 (xylogranin A)

3D MOL for NP0042785 (xylogranin A)

3D SDF for NP0042785 (xylogranin A)

3D-SDF for NP0042785 (xylogranin A)

PDB for NP0042785 (xylogranin A)

3D PDB for NP0042785 (xylogranin A)

SMILES for NP0042785 (xylogranin A)

INCHI for NP0042785 (xylogranin A)

Structure for NP0042785 (xylogranin A)

3D Structure for NP0042785 (xylogranin A)