NP-MRD: Showing NP-Card for elaeodendroside T (NP0033052)

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Record Information

Version

2.0

Created at

2021-06-19 23:42:24 UTC

Updated at

2021-06-30 00:02:36 UTC

NP-MRD ID

NP0033052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elaeodendroside T

Provided By

JEOL Database JEOL Logo

Description

Elaeodendroside T belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. elaeodendroside T is found in Elaeodendron sp. elaeodendroside T was first documented in 2007 (Cao, S., et al.). Based on a literature review very few articles have been published on elaeodendroside T.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101423D          

 86 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.7744    6.1422   -3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    6.5495   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7169    1.4266    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 51  1  0
  6 52  1  0
M  END


  Mrv1652306202101423D          

 86 92  0  0  0  0            999 V2000
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   -0.3620   -8.8390    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -7.5378   -0.4997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2557   -7.4292   -1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3113   -7.4945    0.0015 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134   -7.3800   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -6.4041    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -6.4487    1.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8109   -5.3266    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -4.1141    1.7479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7011   -2.9405    2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4036    0.6053    2.7399 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 39 40  1  0  0  0  0
 30 32  2  0  0  0  0
 39 10  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
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 10  9  1  0  0  0  0
  4 47  1  0  0  0  0
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  1 45  1  0  0  0  0
 31 74  1  0  0  0  0
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  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])C2=C([H])[C@@]3([H])O[C@]4([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]4(O[H])O[C@]3([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1

> <INCHI_KEY>
CTLHRQFAFGUEQH-HAVIGHGVSA-N

> <FORMULA>
C32H44O10

> <MOLECULAR_WEIGHT>
588.694

> <EXACT_MASS>
588.293447617

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.7257896229179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-20-yl acetate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.38386060233333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.451286661273675

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.818462266009743

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2043594759316463

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
148.87939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-20-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
   -0.6885   -9.8423   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -8.8390    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -7.5378   -0.4997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2557   -7.4292   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -7.4945    0.0015 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134   -7.3800   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -6.4041    0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -6.4487    1.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8109   -5.3266    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -4.1141    1.7479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7011   -2.9405    2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -1.8328    2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -0.6847    3.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    0.6053    2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.9265    1.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6514   -0.2741    0.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6182    0.0637   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    1.3212   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    2.5765   -0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4963    3.0469   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    3.6717   -1.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4657    5.1123   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    5.8429    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    7.1886    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    8.1161    0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    7.2374   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    5.9542   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    3.1506   -0.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2528    4.1524   -0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    4.6915   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    5.7362   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    4.3810   -3.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    2.4058    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    2.2724    0.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4360    3.3187    1.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -1.6435    1.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4478   -1.6783    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.8031    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -4.1550    0.9322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5423   -5.1985   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -6.4702    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5635   -6.7985    1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -9.5671   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825  -10.7737   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405  -10.0127   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -7.3810   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4330   -8.2285   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -8.4371    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -8.1967   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -7.4041    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8577   -7.3442    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -4.0243    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -3.0181    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.5665    3.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.8764    4.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.5205    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    1.4154    3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    1.0669    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.3949    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -0.7567   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    0.1911   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    1.5192   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    1.0961   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    3.9530    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    2.2869    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    3.2601   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    3.6192   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    5.5625    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    5.5900   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    6.0522   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    2.4153   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    5.2907   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    6.1422   -3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    6.5495   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    2.9325    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.4266    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    3.2385    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -0.8078    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.7060    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -2.5654    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.6092   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.8657   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -4.3715    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -7.7435    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
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 39 38  1  0
 34 33  1  0
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  4  3  1  0
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 36 16  1  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.689  -9.842  -0.868  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.362  -8.839   0.089  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.146  -7.538  -0.500  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.256  -7.429  -1.101  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.311  -7.495   0.002  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.713  -7.380  -0.583  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.133  -6.404   0.902  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.875  -6.449   1.587  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.811  -5.327   2.497  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.681  -4.114   1.748  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.701  -2.941   2.677  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.044  -1.833   2.490  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.032  -0.685   3.461  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.404   0.605   2.740  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.561   0.927   1.575  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.651  -0.274   0.590  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.618   0.064  -0.558  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.182   1.321  -1.301  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.069   2.576  -0.391  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.496   3.047  -0.040  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.226   3.672  -1.140  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.466   5.112  -0.744  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.102   5.843   0.216  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.457   7.189   0.130  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.152   8.116   0.857  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.346   7.237  -0.897  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.413   5.954  -1.517  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.228   3.151  -0.947  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.253   4.152  -0.983  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.499   4.691  -2.210  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.567   5.736  -2.106  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.930   4.381  -3.246  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.256   2.406   0.398  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.207   2.272   0.874  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.436   3.319   1.832  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.992  -1.644   1.294  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.448  -1.678   1.822  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.829  -2.803   0.256  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.618  -4.155   0.932  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.542  -5.199  -0.055  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.359  -6.470   0.608  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.563  -6.798   1.320  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.592  -9.567  -1.419  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.883 -10.774  -0.329  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.141 -10.013  -1.559  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.897  -7.381  -1.286  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.336  -6.473  -1.634  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.433  -8.229  -1.827  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.243  -8.437   0.559  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.922  -8.197  -1.281  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.462  -7.404   0.216  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.845  -6.427  -1.107  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.858  -7.344   2.220  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.553  -4.024   1.086  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.378  -3.018   3.524  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.931  -0.567   3.972  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.773  -0.876   4.247  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.432   0.521   2.369  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.400   1.415   3.477  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.551   1.067   2.031  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.347  -0.395   0.144  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.653  -0.757  -1.283  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.639   0.191  -0.184  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.891   1.519  -2.116  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.230   1.096  -1.794  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.505   3.953   0.573  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.046   2.287   0.524  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.070   3.260  -0.949  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.447   3.619  -2.215  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.837   5.563   0.948  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.442   5.590  -1.464  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.112   6.052  -2.564  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.463   2.415  -1.729  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.485   5.291  -1.714  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.774   6.142  -3.100  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.227   6.550  -1.460  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.881   2.933   1.128  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.717   1.427   0.228  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.208   3.239   2.555  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.691  -0.808   2.439  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.173  -1.706   1.002  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.630  -2.565   2.439  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.024  -2.609  -0.410  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.701  -2.866  -0.408  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.477  -4.372   1.580  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.723  -7.744   1.136  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3   41    2    4   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5    4    7    6   49                                             
CONECT    6    5   50   51   52                                             
CONECT    7    8    5                                                       
CONECT    8    7   41    9   53                                             
CONECT    9    8   10                                                       
CONECT   10   11   39    9   54                                             
CONECT   11   10   12   55                                                  
CONECT   12   11   36   13                                                  
CONECT   13   12   14   56   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   34   60                                             
CONECT   16   36   15   17   61                                             
CONECT   17   18   16   62   63                                             
CONECT   18   19   17   64   65                                             
CONECT   19   18   34   21   20                                             
CONECT   20   19   66   67   68                                             
CONECT   21   28   19   22   69                                             
CONECT   22   21   27   23                                                  
CONECT   23   24   22   70                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27   24                                                       
CONECT   27   22   26   71   72                                             
CONECT   28   33   21   29   73                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   74   75   76                                             
CONECT   32   30                                                            
CONECT   33   34   28   77   78                                             
CONECT   34   19   33   35   15                                             
CONECT   35   34   79                                                       
CONECT   36   38   37   12   16                                             
CONECT   37   36   80   81   82                                             
CONECT   38   39   36   83   84                                             
CONECT   39   38   40   10   85                                             
CONECT   40   41   39                                                       
CONECT   41    3    8   42   40                                             
CONECT   42   41   86                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   42                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  184    0
END

RDKit          3D

86 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₁₀

Average Mass

588.6940 Da

Monoisotopic Mass

588.29345 Da

IUPAC Name

(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-20-yl acetate

Traditional Name

(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-20-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])C2=C([H])[C@@]3([H])O[C@]4([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]4(O[H])O[C@]3([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1

InChI Key

CTLHRQFAFGUEQH-HAVIGHGVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Elaeodendron sp.	JEOL database	Cao, S., et al, J. Nat. Prod. 70, 1064 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Para-dioxane
2-furanone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Ether
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

butenolide (CHEBI:65828 )
acetate ester (CHEBI:65828 )
organic heterohexacyclic compound (CHEBI:65828 )
cyclic ether (CHEBI:65828 )
steroid lactone (CHEBI:65828 )

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	3.06	ALOGPS
logP	2.38	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.88 m³·mol⁻¹	ChemAxon
Polarizability	63.73 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039102

Chemspider ID

20567917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65828

Good Scents ID

Not Available

References

General References

Cao, S., et al. (2007). Cao, S., et al, J. Nat. Prod. 70, 1064 (2007). J. Nat. Prod..

Showing NP-Card for elaeodendroside T (NP0033052)

MOL for NP0033052 (elaeodendroside T)

3D MOL for NP0033052 (elaeodendroside T)

3D SDF for NP0033052 (elaeodendroside T)

3D-SDF for NP0033052 (elaeodendroside T)

PDB for NP0033052 (elaeodendroside T)

3D PDB for NP0033052 (elaeodendroside T)

SMILES for NP0033052 (elaeodendroside T)

INCHI for NP0033052 (elaeodendroside T)

Structure for NP0033052 (elaeodendroside T)

3D Structure for NP0033052 (elaeodendroside T)