NP-MRD: Showing NP-Card for 12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate (NP0034454)

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Record Information

Version

2.0

Created at

2021-06-20 18:10:46 UTC

Updated at

2021-06-30 00:04:50 UTC

NP-MRD ID

NP0034454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate

Provided By

JEOL Database JEOL Logo

Description

12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate is found in Euphorbia royleana. 12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate was first documented in 2009 (Li, X. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120103D          

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M  END

     RDKit          3D

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    3.2892    1.4057   -5.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.2689   -5.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -1.6316   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -4.5102   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -5.4359   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865   -4.6686   -5.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -2.9684   -6.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -2.0311   -5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.3654   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.4750    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -0.8533    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.2600    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -0.9016   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.9801   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    1.3535    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    2.9233    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.4489    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    3.8824    3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.3659    4.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.9894    3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 53  1  1
 18 16  1  0
 11 12  1  0
 16 11  1  0
 10 41  1  0
  9 41  1  0
 20 18  1  0
 12 13  1  0
 11 10  1  0
 13 14  1  0
 36 38  1  0
 13 15  2  0
 38  8  1  0
 16 17  1  0
  8  9  1  0
 41 42  1  6
  9 10  1  0
 41 43  1  0
 34 35  1  0
 25 26  1  0
 26 28  1  0
 18 19  2  0
 26 27  2  0
 20 21  1  0
  7  5  1  0
 22 23  1  0
  5  3  1  0
 21 22  1  0
  5  6  2  0
 24 25  1  0
 36 37  1  0
 22 24  1  0
 20 40  1  6
 28 29  2  0
 34 40  1  1
 29 30  1  0
 24 34  1  0
 30 31  2  0
 38 39  1  0
 31 32  1  0
 35 36  2  0
 32 33  2  0
 33 28  1  0
  8  7  1  0
  3  2  2  0
 34 20  1  0
  3  4  1  0
  9 52  1  1
  2  1  1  0
 16 58  1  6
 35 74  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 24 68  1  1
 11 54  1  1
 38 78  1  6
  8 51  1  6
 23 65  1  0
 23 66  1  0
 23 67  1  0
 39 79  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306202120103D          

 85 89  0  0  0  0            999 V2000
   -0.8782   -3.9879    6.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -3.1836    5.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -2.6772    4.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.8576    4.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -1.8962    3.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.9369    3.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.1263    2.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.3992    1.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2294    0.9878    1.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1149    2.2830    1.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1330    2.4756   -0.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8265    1.2423   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    1.3336   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -0.0331   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.3720   -1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    3.0356   -1.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2876    4.5465   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    2.3507   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.7338   -1.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    1.2244   -2.7838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7505    1.4071   -4.2731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6117    0.2167   -4.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0964    0.5863   -4.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -0.9298   -3.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1440   -1.6371   -4.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -2.6704   -3.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -3.0991   -2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -3.2061   -3.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -4.1679   -3.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -4.6921   -3.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -4.2600   -4.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -3.3040   -5.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -2.7760   -5.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209   -0.1953   -2.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -0.4944   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.9786   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -1.4087    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.1902    0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0907   -2.6038    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.2632   -2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    2.1043    2.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9663    1.9422    2.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    2.8788    3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -3.5286    7.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -5.0007    6.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -4.0612    6.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -2.9988    5.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -3.1847    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -3.6146    5.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -1.9166    4.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.3412    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    0.8913    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    2.9665    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    3.2064    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    0.0574   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -0.5379   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.6129   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    2.8908   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    4.9324   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    4.8013   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    5.0764   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    1.3656   -4.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    2.3700   -4.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.0567   -5.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.9045   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    1.4057   -5.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.2689   -5.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -1.6316   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -4.5102   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -5.4359   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865   -4.6686   -5.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -2.9684   -6.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -2.0311   -5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.3654   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.4750    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -0.8533    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.2600    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -0.9016   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.9801   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    1.3535    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    2.9233    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.4489    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    3.8824    3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.3659    4.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.9894    3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 53  1  1  0  0  0
 18 16  1  0  0  0  0
 11 12  1  0  0  0  0
 16 11  1  0  0  0  0
 10 41  1  0  0  0  0
  9 41  1  0  0  0  0
 20 18  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 13 14  1  0  0  0  0
 36 38  1  0  0  0  0
 13 15  2  0  0  0  0
 38  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 41 42  1  6  0  0  0
  9 10  1  0  0  0  0
 41 43  1  0  0  0  0
 34 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 18 19  2  0  0  0  0
 26 27  2  0  0  0  0
 20 21  1  0  0  0  0
  7  5  1  0  0  0  0
 22 23  1  0  0  0  0
  5  3  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  2  0  0  0  0
 24 25  1  0  0  0  0
 36 37  1  0  0  0  0
 22 24  1  0  0  0  0
 20 40  1  6  0  0  0
 28 29  2  0  0  0  0
 34 40  1  1  0  0  0
 29 30  1  0  0  0  0
 24 34  1  0  0  0  0
 30 31  2  0  0  0  0
 38 39  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  2  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  2  0  0  0  0
 34 20  1  0  0  0  0
  3  4  1  0  0  0  0
  9 52  1  1  0  0  0
  2  1  1  0  0  0  0
 16 58  1  6  0  0  0
 35 74  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  6  0  0  0
 24 68  1  1  0  0  0
 11 54  1  1  0  0  0
 38 78  1  6  0  0  0
  8 51  1  6  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 39 79  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
  2 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C(=C([H])/[C@@]23O[C@]2(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])([C@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O9/c1-9-17(2)30(38)41-27-24-23(32(24,7)8)26(40-21(6)35)20(5)28(37)33-16-19(4)29(34(33,43-33)15-18(3)25(27)36)42-31(39)22-13-11-10-12-14-22/h9-15,19-20,23-27,29,36H,16H2,1-8H3/b17-9+,18-15-/t19-,20-,23+,24-,25-,26-,27+,29+,33+,34+/m1/s1

> <INCHI_KEY>
FYGIUALPJJOYCO-ICRRSVMMSA-N

> <FORMULA>
C34H42O9

> <MOLECULAR_WEIGHT>
594.701

> <EXACT_MASS>
594.282882932

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.151900026475495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.668821037666665

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.7582870918787

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.573794923168048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4224972504958266

> <JCHEM_POLAR_SURFACE_AREA>
128.73

> <JCHEM_REFRACTIVITY>
157.00400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14R)-4-(acetyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-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

 85 89  0  0  0  0  0  0  0  0999 V2000
   -0.8782   -3.9879    6.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -3.1836    5.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -2.6772    4.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0286   -4.2600   -4.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -3.3040   -5.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -2.7760   -5.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209   -0.1953   -2.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -0.4944   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.9786   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -1.4087    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.1902    0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0907   -2.6038    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.2632   -2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9663    1.9422    2.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    2.8788    3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -3.5286    7.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1913   -4.0612    6.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -2.9988    5.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -3.1847    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -3.6146    5.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -1.9166    4.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.3412    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    0.8913    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    2.9665    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    3.2064    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    0.0574   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -0.5379   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.6129   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    2.8908   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    4.9324   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    4.8013   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    5.0764   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    1.3656   -4.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    2.3700   -4.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.0567   -5.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.9045   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    1.4057   -5.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.2689   -5.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -1.6316   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -4.5102   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -5.4359   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865   -4.6686   -5.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -2.9684   -6.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -2.0311   -5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.3654   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.4750    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -0.8533    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.2600    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -0.9016   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.9801   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    1.3535    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    2.9233    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.4489    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    3.8824    3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.3659    4.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.9894    3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 53  1  1
 18 16  1  0
 11 12  1  0
 16 11  1  0
 10 41  1  0
  9 41  1  0
 20 18  1  0
 12 13  1  0
 11 10  1  0
 13 14  1  0
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 13 15  2  0
 38  8  1  0
 16 17  1  0
  8  9  1  0
 41 42  1  6
  9 10  1  0
 41 43  1  0
 34 35  1  0
 25 26  1  0
 26 28  1  0
 18 19  2  0
 26 27  2  0
 20 21  1  0
  7  5  1  0
 22 23  1  0
  5  3  1  0
 21 22  1  0
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 24 25  1  0
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 22 24  1  0
 20 40  1  6
 28 29  2  0
 34 40  1  1
 29 30  1  0
 24 34  1  0
 30 31  2  0
 38 39  1  0
 31 32  1  0
 35 36  2  0
 32 33  2  0
 33 28  1  0
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 34 20  1  0
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  9 52  1  1
  2  1  1  0
 16 58  1  6
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 21 62  1  0
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 22 64  1  6
 24 68  1  1
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 38 78  1  6
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 14 55  1  0
 14 56  1  0
 14 57  1  0
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 17 60  1  0
 17 61  1  0
 42 80  1  0
 42 81  1  0
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 37 75  1  0
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 37 77  1  0
 29 69  1  0
 30 70  1  0
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 33 73  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  1 44  1  0
  1 45  1  0
  1 46  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      -0.878  -3.988   6.622  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.201  -3.184   5.405  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.341  -2.677   4.498  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.147  -2.858   4.497  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.939  -1.896   3.369  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.120  -1.937   3.056  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.019  -1.126   2.797  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.371  -0.399   1.608  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.229   0.988   1.751  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.115   2.283   1.014  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.133   2.476  -0.090  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.827   1.242  -0.332  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.063   1.334  -0.890  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.657  -0.033  -1.043  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.609   2.372  -1.235  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.528   3.036  -1.405  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.288   4.547  -1.309  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.769   2.351  -1.831  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.886   2.734  -1.497  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.642   1.224  -2.784  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.751   1.407  -4.273  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.612   0.217  -4.762  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.096   0.586  -4.758  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.315  -0.930  -3.761  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.144  -1.637  -4.225  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.263  -2.670  -3.443  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.314  -3.099  -2.455  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.564  -3.206  -3.926  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.215  -4.168  -3.141  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.444  -4.692  -3.545  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.029  -4.260  -4.734  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.388  -3.304  -5.522  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.158  -2.776  -5.121  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.021  -0.195  -2.459  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.884  -0.494  -1.302  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.544  -0.979  -0.089  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.614  -1.409   0.884  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.106  -1.190   0.345  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.091  -2.604   0.483  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.339   0.263  -2.393  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.515   2.104   2.481  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.966   1.942   2.866  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.273   2.879   3.514  0.00  0.00           C+0
HETATM   44  H   UNK     0      -1.348  -3.529   7.498  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.278  -5.001   6.514  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.191  -4.061   6.828  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.268  -2.999   5.272  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.493  -3.185   3.510  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.487  -3.615   5.207  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.648  -1.917   4.747  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.461  -0.341   1.559  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.284   0.891   1.999  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.721   2.966   0.866  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.861   3.206   0.287  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.684   0.057  -1.410  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.682  -0.538  -0.074  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.075  -0.613  -1.763  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.240   2.891  -2.227  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.127   4.932  -2.247  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.417   4.801  -0.510  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.226   5.076  -1.115  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.248   1.366  -4.725  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.200   2.370  -4.538  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.323  -0.057  -5.783  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.439   0.905  -3.768  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.289   1.406  -5.459  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.706  -0.269  -5.069  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.155  -1.632  -3.699  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.771  -4.510  -2.207  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.945  -5.436  -2.930  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.987  -4.669  -5.048  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.847  -2.968  -6.448  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.677  -2.031  -5.749  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.947  -0.365  -1.503  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.513  -2.475   1.111  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.561  -0.853   1.822  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.621  -1.260   0.479  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.572  -0.902  -0.455  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.137  -2.980  -0.393  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.046   1.353   3.786  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.417   2.923   3.051  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.573   1.449   2.104  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.147   3.882   3.638  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.238   2.366   4.481  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.325   2.989   3.231  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1   47                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   48   49   50                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   38    9    7   51                                             
CONECT    9   41    8   10   52                                             
CONECT   10   53   41   11    9                                             
CONECT   11   12   16   10   54                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   55   56   57                                             
CONECT   15   13                                                            
CONECT   16   18   11   17   58                                             
CONECT   17   16   59   60   61                                             
CONECT   18   16   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   40   34                                             
CONECT   21   20   22   62   63                                             
CONECT   22   23   21   24   64                                             
CONECT   23   22   65   66   67                                             
CONECT   24   25   22   34   68                                             
CONECT   25   26   24                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   69                                                  
CONECT   30   29   31   70                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   72                                                  
CONECT   33   32   28   73                                                  
CONECT   34   35   40   24   20                                             
CONECT   35   34   36   74                                                  
CONECT   36   38   37   35                                                  
CONECT   37   36   75   76   77                                             
CONECT   38   36    8   39   78                                             
CONECT   39   38   79                                                       
CONECT   40   20   34                                                       
CONECT   41   10    9   42   43                                             
CONECT   42   41   80   81   82                                             
CONECT   43   41   83   84   85                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₉

Average Mass

594.7010 Da

Monoisotopic Mass

594.28288 Da

IUPAC Name

(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14R)-4-(acetyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-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,14R)-4-(acetyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-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]O[C@]1([H])\C(=C([H])/[C@@]23O[C@]2(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])([C@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H42O9/c1-9-17(2)30(38)41-27-24-23(32(24,7)8)26(40-21(6)35)20(5)28(37)33-16-19(4)29(34(33,43-33)15-18(3)25(27)36)42-31(39)22-13-11-10-12-14-22/h9-15,19-20,23-27,29,36H,16H2,1-8H3/b17-9+,18-15-/t19-,20-,23+,24-,25-,26-,27+,29+,33+,34+/m1/s1

InChI Key

FYGIUALPJJOYCO-ICRRSVMMSA-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	4.21	ALOGPS
logP	5.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.57	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157 m³·mol⁻¹	ChemAxon
Polarizability	63.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

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

Showing NP-Card for 12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate (NP0034454)

MOL for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

3D MOL for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

3D SDF for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

3D-SDF for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

PDB for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

3D PDB for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

SMILES for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

INCHI for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

Structure for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)

3D Structure for NP0034454 (12-O-acetyl-3-O-benzoyl-2-epi-ingol 8-tiglate)