NP-MRD: Showing NP-Card for 8,12-diacetylingol 3,7-dibenzoate (NP0034451)

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Record Information

Version

2.0

Created at

2021-06-20 18:10:39 UTC

Updated at

2021-06-30 00:04:50 UTC

NP-MRD ID

NP0034451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,12-diacetylingol 3,7-dibenzoate

Provided By

JEOL Database JEOL Logo

Description

8,12-diacetylingol 3,7-dibenzoate is found in Euphorbia royleana. 8,12-diacetylingol 3,7-dibenzoate was first documented in 2009 (Li, X. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120103D          

 90 95  0  0  0  0            999 V2000
    2.8508    3.1917   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    3.0042   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    3.7367   -1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    1.9084   -2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.5500   -1.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1839    1.1536   -2.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6707    1.0227   -1.9441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3426    1.1774   -0.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3907    1.6072    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    2.2606    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    2.6790    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    2.4714    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.1029   -0.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4414   -0.2508   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -1.3822   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.0449   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -1.8803    0.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0946   -2.8790    1.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400   -3.3013    2.7212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9619   -2.5271    4.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -3.0981    1.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4349   -2.6345    2.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -2.9427    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -3.7225    1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.1839    2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -2.5520    2.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -1.8498    3.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -0.7747    4.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -0.3991    4.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.0995    3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -2.0318    0.8411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336   -2.0006   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.9949   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -1.2767   -2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    0.4267   -0.4242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8741    0.6768   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    1.4228    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    1.8751    1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6473    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    2.6768    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    2.9187    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    2.1316    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    1.1020    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.8577    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -0.8903    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    2.2080   -2.7710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4684    2.1965   -4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    3.6019   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    4.0865   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    3.3253   -4.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    2.3287   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    2.4202   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    0.4354   -3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    0.2811   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    1.9747   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.3152    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    1.7950    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    3.2566    3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -0.0356    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842    0.6062   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -0.3266   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534   -1.1550   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -2.4607    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -3.7506    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -4.3630    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -2.6819    4.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -2.8770    4.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -1.4505    3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -4.0501    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -3.3844    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -2.1362    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.2204    4.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.4492    5.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7749    3.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -2.9738   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0413   -0.6937   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -2.3318   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    0.4682    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    3.2967    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    3.7221    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    2.3207    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    0.4854    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    0.0414    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    2.6195   -4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    2.7930   -4.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    1.1833   -4.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    3.6314   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    4.0829   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    4.2085   -2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 46  1  0  0  0  0
  6 46  1  0  0  0  0
 17 15  1  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35  5  1  0  0  0  0
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M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    2.8508    3.1917   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    3.0042   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    3.7367   -1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    1.9084   -2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.5500   -1.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1839    1.1536   -2.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6707    1.0227   -1.9441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3426    1.1774   -0.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3907    1.6072    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8137    2.6790    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2748   -1.3822   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9400   -3.3013    2.7212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9619   -2.5271    4.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -3.0981    1.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4349   -2.6345    2.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -2.9427    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -3.7225    1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.1839    2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -2.5520    2.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -1.8498    3.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1872    3.6019   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    4.0865   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120103D          

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M  END
> <DATABASE_ID>
NP0034451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]23O[C@@]12\C([H])=C(C([H])([H])[H])/[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O10/c1-20-18-38-33(47-35(43)26-16-12-9-13-17-26)21(2)19-37(38,48-38)32(41)22(3)30(44-23(4)39)27-28(36(27,6)7)31(45-24(5)40)29(20)46-34(42)25-14-10-8-11-15-25/h8-18,21-22,27-31,33H,19H2,1-7H3/b20-18-/t21-,22+,27-,28+,29+,30+,31-,33-,37-,38-/m0/s1

> <INCHI_KEY>
JNOVCEAOWZMYOJ-RYNSYUDDSA-N

> <FORMULA>
C38H42O10

> <MOLECULAR_WEIGHT>
658.744

> <EXACT_MASS>
658.277797552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.55696361133178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14S)-4,8-bis(acetyloxy)-9-(benzoyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl benzoate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
6.392309061999997

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.756207915578198

> <JCHEM_PKA_STRONGEST_BASIC>
-4.351688906789508

> <JCHEM_POLAR_SURFACE_AREA>
134.8

> <JCHEM_REFRACTIVITY>
172.1477

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14S)-4,8-bis(acetyloxy)-9-(benzoyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    2.8508    3.1917   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    3.0042   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    3.7367   -1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    1.9084   -2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.5500   -1.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1839    1.1536   -2.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6707    1.0227   -1.9441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3426    1.1774   -0.5992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3907    1.6072    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    2.2606    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    2.6790    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    2.4714    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.1029   -0.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4414   -0.2508   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -1.3822   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -2.0449   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -1.8803    0.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0946   -2.8790    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -3.3013    2.7212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9619   -2.5271    4.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -3.0981    1.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4349   -2.6345    2.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -2.9427    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -3.7225    1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.1839    2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -2.5520    2.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -1.8498    3.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -0.7747    4.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -0.3991    4.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.0995    3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -2.0318    0.8411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336   -2.0006   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.9949   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -1.2767   -2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    0.4267   -0.4242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8741    0.6768   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    1.4228    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    1.8751    1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6473    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    2.6768    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    2.9187    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    2.1316    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    1.1020    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.8577    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -0.8903    1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    2.2080   -2.7710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4684    2.1965   -4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    3.6019   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    4.0865   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    3.3253   -4.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    2.3287   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    2.4202   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    0.4354   -3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0882    1.9747   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.3152    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    1.7950    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    3.2566    3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -0.0356    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842    0.6062   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -0.3266   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534   -1.1550   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -2.4607    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -3.7506    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -4.3630    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -2.6819    4.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -2.8770    4.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -1.4505    3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -4.0501    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -3.3844    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -2.1362    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.2204    4.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.4492    5.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7749    3.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -2.9738   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.0376   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.6937   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -2.3318   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5677    3.7221    3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    2.3207    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    0.4854    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    0.0414    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1491    4.0829   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    4.2085   -2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 46  1  0
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 17 15  1  0
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 30 74  1  0
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       2.851   3.192  -3.061  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.790   3.004  -2.021  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.641   3.737  -1.054  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.046   1.908  -2.318  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.012   1.550  -1.387  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.184   1.154  -2.265  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.671   1.023  -1.944  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.343   1.177  -0.599  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.391   1.607   0.386  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.907   2.261   1.464  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.814   2.679   2.395  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.096   2.471   1.658  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.079  -0.103  -0.126  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.441  -0.251  -0.814  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.275  -1.382  -0.339  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.307  -2.045  -1.371  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.509  -1.880   0.825  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.095  -2.879   1.786  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.940  -3.301   2.721  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.962  -2.527   4.042  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.655  -3.098   1.871  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.435  -2.635   2.675  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.674  -2.943   2.225  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.940  -3.723   1.325  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.700  -2.184   2.988  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.043  -2.552   2.840  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.043  -1.850   3.516  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.705  -0.775   4.337  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.370  -0.399   4.484  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.367  -1.099   3.811  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.019  -2.032   0.841  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.234  -2.001  -0.409  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.473  -0.995  -0.970  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.347  -1.277  -2.169  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.502   0.427  -0.424  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.874   0.677  -0.036  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.066   1.423   1.076  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.200   1.875   1.806  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.520   1.647   1.287  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.913   2.677   2.151  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.268   2.919   2.385  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.234   2.132   1.760  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.850   1.102   0.901  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.496   0.858   0.663  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.668  -0.890   1.427  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.170   2.208  -2.771  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.468   2.196  -4.254  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.187   3.602  -2.190  0.00  0.00           C+0
HETATM   49  H   UNK     0       3.434   4.087  -2.827  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.389   3.325  -4.043  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.521   2.329  -3.065  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.260   2.420  -0.774  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.840   0.435  -3.007  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.209   0.281  -2.534  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.088   1.975  -0.724  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.101   3.315   1.865  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.322   1.795   2.807  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.242   3.257   3.219  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.284  -0.036   0.950  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.084   0.606  -0.587  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.348  -0.327  -1.902  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.953  -1.155  -0.466  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.945  -2.461   2.334  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.449  -3.751   1.223  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.046  -4.363   2.976  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.915  -2.682   4.559  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.167  -2.877   4.709  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.832  -1.450   3.898  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.425  -4.050   1.374  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.316  -3.384   2.194  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.084  -2.136   3.397  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.484  -0.220   4.855  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.110   0.449   5.113  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.335  -0.775   3.923  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.176  -2.974  -0.900  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.392  -1.038  -1.944  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.041  -0.694  -3.040  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.317  -2.332  -2.462  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.122   0.468   0.466  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.163   3.297   2.639  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.568   3.722   3.053  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.289   2.321   1.942  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.605   0.485   0.419  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.214   0.041   0.003  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.460   2.619  -4.445  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.726   2.793  -4.795  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.451   1.183  -4.670  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.041   3.631  -1.109  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.149   4.083  -2.398  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.399   4.208  -2.648  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   35    6    4   52                                             
CONECT    6   46    5    7   53                                             
CONECT    7   46    8    6   54                                             
CONECT    8    7    9   13   55                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   56   57   58                                             
CONECT   12   10                                                            
CONECT   13   14   15    8   59                                             
CONECT   14   13   60   61   62                                             
CONECT   15   17   16   13                                                  
CONECT   16   15                                                            
CONECT   17   15   18   45   31                                             
CONECT   18   17   19   63   64                                             
CONECT   19   20   18   21   65                                             
CONECT   20   19   66   67   68                                             
CONECT   21   22   19   31   69                                             
CONECT   22   23   21                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   28   71                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   25   74                                                  
CONECT   31   32   45   21   17                                             
CONECT   32   31   33   75                                                  
CONECT   33   35   34   32                                                  
CONECT   34   33   76   77   78                                             
CONECT   35   33    5   36   79                                             
CONECT   36   37   35                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41   80                                                  
CONECT   41   40   42   81                                                  
CONECT   42   41   43   82                                                  
CONECT   43   42   44   83                                                  
CONECT   44   43   39   84                                                  
CONECT   45   17   31                                                       
CONECT   46    7    6   47   48                                             
CONECT   47   46   85   86   87                                             
CONECT   48   46   88   89   90                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   47                                                            
CONECT   86   47                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   48                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

RDKit          3D

90 95  0  0  0  0  0  0  0  0999 V2000
    2.8508    3.1917   -3.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₀

Average Mass

658.7440 Da

Monoisotopic Mass

658.27780 Da

IUPAC Name

(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14S)-4,8-bis(acetyloxy)-9-(benzoyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl benzoate

Traditional Name

(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14S)-4,8-bis(acetyloxy)-9-(benzoyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]23O[C@@]12\C([H])=C(C([H])([H])[H])/[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H42O10/c1-20-18-38-33(47-35(43)26-16-12-9-13-17-26)21(2)19-37(38,48-38)32(41)22(3)30(44-23(4)39)27-28(36(27,6)7)31(45-24(5)40)29(20)46-34(42)25-14-10-8-11-15-25/h8-18,21-22,27-31,33H,19H2,1-7H3/b20-18-/t21-,22+,27-,28+,29+,30+,31-,33-,37-,38-/m0/s1

InChI Key

JNOVCEAOWZMYOJ-RYNSYUDDSA-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
Euphorbia royleana	JEOL database	Li, X. -L., et al, J. Nat. Prod. 72, 1001 (2009)

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	4.85	ALOGPS
logP	6.39	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.15 m³·mol⁻¹	ChemAxon
Polarizability	67.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Li, X. -L., et al. (2009). Li, X. -L., et al, J. Nat. Prod. 72, 1001 (2009). J. Nat. Prod..

Showing NP-Card for 8,12-diacetylingol 3,7-dibenzoate (NP0034451)

MOL for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

3D MOL for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

3D SDF for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

3D-SDF for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

PDB for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

3D PDB for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

SMILES for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

INCHI for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

Structure for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)

3D Structure for NP0034451 (8,12-diacetylingol 3,7-dibenzoate)