NP-MRD: Showing NP-Card for 21beta,22alpha-O-diangeloyl protoaescigenin (NP0029015)

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Record Information

Version

2.0

Created at

2021-06-19 20:44:49 UTC

Updated at

2021-06-29 23:56:07 UTC

NP-MRD ID

NP0029015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21beta,22alpha-O-diangeloyl protoaescigenin

Provided By

JEOL Database JEOL Logo

Description

21beta,22alpha-O-diangeloyl protoaescigenin is found in Harpullia austro-caledonica. 21beta,22alpha-O-diangeloyl protoaescigenin was first documented in 2002 (Voutquenne, L., et al.). Based on a literature review very few articles have been published on CHEMBL1094673.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122443D          

110114  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122443D          

110114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0029015

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O8/c1-11-23(3)33(45)47-31-32(48-34(46)24(4)12-2)40(22-42)26(19-35(31,5)6)25-13-14-28-36(7)17-16-29(43)37(8,21-41)27(36)15-18-38(28,9)39(25,10)20-30(40)44/h11-13,26-32,41-44H,14-22H2,1-10H3/b23-11-,24-12-/t26-,27+,28+,29-,30+,31-,32-,36-,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
NMIJLQVOAVXFNW-LSCWCALVSA-N

> <FORMULA>
C40H62O8

> <MOLECULAR_WEIGHT>
670.928

> <EXACT_MASS>
670.444468956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.11961744051426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.886854709333331

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.603789313477293

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.118580084107702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78544259344066

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
187.35480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
   -3.7394   -4.9789    2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -5.9762    3.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -6.1190    3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -7.2312    4.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -5.2253    2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -5.6360    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -3.9355    2.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.9128    2.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843   -2.5014    0.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8679   -3.6522   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -3.9501   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -3.3151   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -5.1518   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -6.2804   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -5.2321   -2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -4.1852   -3.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.2573    0.0901 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5865   -0.5799   -0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6354   -0.5534    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -1.7297    3.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7700   -2.1741    4.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -1.2771    3.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3487    2.3341    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    3.6265    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    3.4795   -0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6852    4.8389   -1.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5981    5.4971   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    5.8471   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    7.0706   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    6.6868   -1.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7640    7.8797   -1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    5.7554   -2.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2412    5.2710   -2.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    6.5660   -3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    5.7634   -4.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    4.5130   -1.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7574    3.4000   -3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    2.0962   -2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    2.2083   -1.4186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8495    2.3453   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    0.8820   -0.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1845    0.6607    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.4015   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -1.6104   -0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0052   -2.2191    0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -4.1915    3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -4.5241    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -5.4786    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   -6.6788    4.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -6.8266    4.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7918   -3.3271    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -2.2916    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -6.5600   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -5.9983   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -7.1748   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -6.1532   -3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -4.4555   -3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -4.1242   -4.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -3.1861   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.4649   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    0.1964   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.4338   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    0.2611    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -0.8379    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.3030    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.5211    4.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -1.3459    5.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -2.9924    4.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1447   -0.9833    2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    2.4502    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    4.2168    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    4.1682   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    3.2504    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6525    5.1881   -3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    5.3390    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    6.1920    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    7.7412   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    7.6700    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    6.1746   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    8.4005   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    4.6519   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941    6.1176   -3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    4.6822   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    7.3552   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    7.0754   -3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    5.5853   -5.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722    4.0476   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    3.1840   -3.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    3.6842   -3.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    1.3263   -3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065    1.7740   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.5433   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    3.2557   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    2.3474   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -0.2500    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    1.4695    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    0.5416   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -0.7073   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.1921   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.3574   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -2.5888   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  6
 25 20  1  0
 22 24  1  1
 44 46  1  0
 46 47  1  0
 17 18  1  6
 47 17  1  0
 20 17  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 28 42  1  0
 35 39  1  0
 29 31  1  0
 20 21  1  0
 17  9  1  0
  9  8  1  0
  8  7  1  0
  8 22  1  0
  9 10  1  0
 22 21  1  0
 47 48  1  0
 29 39  1  0
 18 19  1  0
 35 36  1  6
 10 11  1  0
 28 27  1  0
 11 13  1  0
 42 44  1  0
 13 15  2  0
 25 26  2  0
 11 12  2  0
 26 27  1  0
 13 14  1  0
 44 45  1  1
 15 16  1  0
 25 44  1  0
 15 61  1  0
 22 23  1  0
  7  5  1  0
 32 33  1  0
  5  3  1  0
 35 37  1  0
  5  6  2  0
 32 31  1  0
  3  2  2  0
 33 34  1  0
  3  4  1  0
 33 35  1  0
  2  1  1  0
 29 30  1  6
  2 52  1  0
 29 28  1  0
 37 38  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  1
 31 84  1  0
 31 85  1  0
 39 96  1  1
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 28 80  1  1
 26 77  1  0
 27 78  1  0
 27 79  1  0
 46107  1  0
 46108  1  0
 47109  1  6
 20 68  1  1
  9 57  1  1
  8 56  1  6
 21 69  1  0
 21 70  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 37 93  1  0
 37 94  1  0
 34 89  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 43101  1  0
 43102  1  0
 43103  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 18 65  1  0
 18 66  1  0
 48110  1  0
 19 67  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 38 95  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.739  -4.979   2.792  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.872  -5.976   3.494  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.534  -6.119   3.414  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.811  -7.231   4.117  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.634  -5.225   2.632  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.346  -5.636   2.030  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.016  -3.936   2.775  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.202  -2.913   2.138  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.884  -2.501   0.813  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.868  -3.652  -0.077  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.010  -3.950  -0.741  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.053  -3.315  -0.691  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.790  -5.152  -1.588  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.025  -6.280  -0.962  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.296  -5.232  -2.835  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.051  -4.185  -3.592  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.260  -1.257   0.090  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.272  -0.766  -0.998  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.587  -0.580  -0.482  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.017  -0.107   1.112  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.635  -0.553   2.439  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.079  -1.730   3.132  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.770  -2.174   4.345  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.450  -1.277   3.682  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.739   1.095   0.520  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.349   2.334   0.882  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.944   3.627   0.407  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.193   3.479  -0.493  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.685   4.839  -1.171  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.598   5.497  -2.058  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.033   5.847  -0.033  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.821   7.071  -0.491  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.093   6.687  -1.241  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.764   7.880  -1.646  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.843   5.755  -2.467  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.241   5.271  -2.950  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.220   6.566  -3.632  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.912   5.763  -4.766  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.006   4.513  -1.966  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.757   3.400  -3.005  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.340   2.096  -2.318  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.077   2.208  -1.419  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.850   2.345  -2.372  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.909   0.882  -0.460  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.184   0.661   0.413  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.718  -0.402  -1.333  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.067  -1.610  -0.640  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.005  -2.219   0.236  0.00  0.00           O+0
HETATM   49  H   UNK     0      -4.046  -4.191   3.487  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.256  -4.524   1.926  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.642  -5.479   2.424  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.426  -6.679   4.115  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.032  -6.827   4.772  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.484  -7.832   4.738  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.342  -7.904   3.391  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.792  -3.327   1.940  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.925  -2.292   1.082  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.474  -6.560  -0.004  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.020  -5.998  -0.797  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.027  -7.175  -1.595  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.138  -6.153  -3.394  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.110  -4.455  -3.650  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.660  -4.124  -4.613  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.964  -3.186  -3.159  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.329  -1.465  -1.839  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.976   0.196  -1.421  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.061  -1.434  -0.585  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.015   0.261   1.391  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.677  -0.838   2.281  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.672   0.303   3.127  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.761  -2.521   4.030  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.918  -1.346   5.048  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.291  -2.992   4.894  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.336  -0.415   4.350  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.934  -2.072   4.261  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.145  -0.983   2.890  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.486   2.450   1.573  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.205   4.217   1.293  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.143   4.168  -0.101  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.010   3.250   0.203  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.666   6.588  -2.063  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.584   5.288  -1.713  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.653   5.188  -3.103  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.626   5.339   0.739  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.116   6.192   0.462  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.205   7.741  -1.100  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.090   7.670   0.389  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.763   6.175  -0.537  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.949   8.400  -0.845  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.185   4.652  -3.849  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.894   6.118  -3.192  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.745   4.682  -2.174  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.901   7.355  -3.973  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.303   7.075  -3.336  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.748   5.585  -5.229  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.672   4.048  -1.218  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.671   3.184  -3.567  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.007   3.684  -3.745  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.192   1.326  -3.086  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.207   1.774  -1.737  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.811   1.543  -3.114  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.878   3.256  -2.966  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.104   2.347  -1.839  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.133  -0.250   1.008  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.357   1.470   1.129  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.089   0.542  -0.188  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.696  -0.707  -1.728  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.107  -0.192  -2.211  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.858  -2.357  -1.417  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.725  -2.589  -0.305  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   52                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   53   54   55                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   22   56                                             
CONECT    9   17    8   10   57                                             
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   15   14                                                  
CONECT   14   13   58   59   60                                             
CONECT   15   13   16   61                                                  
CONECT   16   15   62   63   64                                             
CONECT   17   18   47   20    9                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   67                                                       
CONECT   20   25   17   21   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   24    8   21   23                                             
CONECT   23   22   71   72   73                                             
CONECT   24   22   74   75   76                                             
CONECT   25   20   26   44                                                  
CONECT   26   25   27   77                                                  
CONECT   27   28   26   78   79                                             
CONECT   28   42   27   29   80                                             
CONECT   29   31   39   30   28                                             
CONECT   30   29   81   82   83                                             
CONECT   31   29   32   84   85                                             
CONECT   32   33   31   86   87                                             
CONECT   33   32   34   35   88                                             
CONECT   34   33   89                                                       
CONECT   35   39   36   37   33                                             
CONECT   36   35   90   91   92                                             
CONECT   37   35   38   93   94                                             
CONECT   38   37   95                                                       
CONECT   39   40   35   29   96                                             
CONECT   40   39   41   97   98                                             
CONECT   41   40   42   99  100                                             
CONECT   42   43   41   28   44                                             
CONECT   43   42  101  102  103                                             
CONECT   44   46   42   45   25                                             
CONECT   45   44  104  105  106                                             
CONECT   46   44   47  107  108                                             
CONECT   47   46   17   48  109                                             
CONECT   48   47  110                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  228    0
END

RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
   -3.7394   -4.9789    2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -5.9762    3.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -6.1190    3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -7.2312    4.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -5.2253    2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -5.6360    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -3.9355    2.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8843   -2.5014    0.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8679   -3.6522   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6852    4.8389   -1.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5981    5.4971   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8215    7.0706   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2412    5.2710   -2.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    6.5660   -3.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    5.7634   -4.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₈

Average Mass

670.9280 Da

Monoisotopic Mass

670.44447 Da

IUPAC Name

(3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@]3(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C40H62O8/c1-11-23(3)33(45)47-31-32(48-34(46)24(4)12-2)40(22-42)26(19-35(31,5)6)25-13-14-28-36(7)17-16-29(43)37(8,21-41)27(36)15-18-38(28,9)39(25,10)20-30(40)44/h11-13,26-32,41-44H,14-22H2,1-10H3/b23-11-,24-12-/t26-,27+,28+,29-,30+,31-,32-,36-,37+,38+,39+,40-/m0/s1

InChI Key

NMIJLQVOAVXFNW-LSCWCALVSA-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
Harpullia austro-caledonica	JEOL database	Voutquenne, L., et al, Phytochemistry 59, 825 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxysteroid
16-oxosteroid
Oxosteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Steroid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	5.78	ALOGPS
logP	5.89	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	187.35 m³·mol⁻¹	ChemAxon
Polarizability	77.12 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24678598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46888244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Voutquenne, L., et al. (2002). Voutquenne, L., et al, Phytochemistry 59, 825 (2002). Phytochem..

Showing NP-Card for 21beta,22alpha-O-diangeloyl protoaescigenin (NP0029015)

MOL for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

3D MOL for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

3D SDF for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

3D-SDF for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

PDB for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

3D PDB for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

SMILES for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

INCHI for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

Structure for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)

3D Structure for NP0029015 (21beta,22alpha-O-diangeloyl protoaescigenin)