NP-MRD: Showing NP-Card for undulatumoside B (NP0042613)

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Record Information

Version

2.0

Created at

2021-06-21 00:14:10 UTC

Updated at

2021-06-30 00:17:47 UTC

NP-MRD ID

NP0042613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

undulatumoside B

Provided By

JEOL Database JEOL Logo

Description

undulatumoside B is found in Pittosporum undulatum. undulatumoside B was first documented in 2013 (Mendes, S.A.C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102143D          

 74 76  0  0  0  0            999 V2000
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   -0.6050    3.6729   -7.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2120    1.4478   -6.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    2.4701   -4.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  4 39  1  0
 14 47  1  6
  9 41  1  1
 10 42  1  0
  8 40  1  6
 31 73  1  1
 32 74  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 11 43  1  6
 30 71  1  0
 30 72  1  0
 29 69  1  0
 29 70  1  0
 27 65  1  6
 22 59  1  6
 26 63  1  0
 26 64  1  0
 21 57  1  0
 21 58  1  0
 19 54  1  6
 20 55  1  0
 20 56  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
M  END


  Mrv1652306212102143D          

 74 76  0  0  0  0            999 V2000
    0.5908    3.0958   -6.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    3.6729   -7.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    3.3078   -6.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    3.9010   -7.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    2.2788   -5.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120    1.4478   -6.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    2.4701   -4.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    1.5010   -3.7064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4472    1.8168   -3.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5441    1.3900   -3.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    1.1257   -1.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8318    1.6179   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.3773   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    0.8390   -1.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1555    1.0217   -0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    0.2420    0.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2280    0.7122    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    0.6314    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.3035    0.4027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0593   -2.1650    1.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2796   -3.6490    1.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4666   -4.3837    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3399   -5.8950    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -4.0200   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.9228   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -1.7031   -0.5818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0713   -2.9708   -2.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5483   -3.2888   -3.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -4.0766   -3.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1892   -4.9437   -2.1688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9354    1.6031   -2.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2773    1.0839   -3.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    2.1022   -5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    2.9893   -7.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    3.7645   -5.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    4.4519   -7.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4631    3.1345   -8.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649    4.3377   -7.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    0.4997   -4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    2.9042   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    1.3677   -4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3901   -0.2239   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0870    0.5036    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.8004    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1881    0.1957    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.5320   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -2.0972    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -1.7595    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -4.1336    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -3.7621    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -4.1325    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -6.2292    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -6.1509    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -6.4756   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.8571   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.8838   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -2.0277   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.3725   -4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -2.4969   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -4.2321   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -4.6607   -4.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -3.6277   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -5.8078   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -5.2947   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.6590   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1207   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 31 32  1  0  0  0  0
  5  6  2  0  0  0  0
  2  1  1  0  0  0  0
  7  5  1  0  0  0  0
 24 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
 25 24  2  0  0  0  0
 24 22  1  0  0  0  0
  3  2  2  0  0  0  0
 25 26  1  0  0  0  0
 14 31  1  0  0  0  0
 22 21  1  0  0  0  0
 31  8  1  0  0  0  0
 26 19  1  0  0  0  0
  8  9  1  0  0  0  0
 21 20  1  0  0  0  0
 19 20  1  0  0  0  0
  9 11  1  0  0  0  0
 27 28  1  0  0  0  0
 11 13  1  0  0  0  0
 22 23  1  0  0  0  0
 13 14  1  0  0  0  0
 19 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  0  0  0  0
 16 18  1  0  0  0  0
 16 15  1  6  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
  2 36  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 37  1  0  0  0  0
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 14 47  1  6  0  0  0
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 31 73  1  1  0  0  0
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 30 71  1  0  0  0  0
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 29 69  1  0  0  0  0
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 22 59  1  6  0  0  0
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 28 66  1  0  0  0  0
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 23 60  1  0  0  0  0
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 17 48  1  0  0  0  0
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 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042613

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O6/c1-8-14(2)24(29)31-23-21(27)17(5)30-25(22(23)28)32-26(6,7)18-11-9-15(3)19-12-10-16(4)20(19)13-18/h8,15-18,21-23,25,27-28H,9-13H2,1-7H3/b14-8-/t15-,16-,17-,18+,21-,22-,23+,25+/m0/s1

> <INCHI_KEY>
VFGJKAXBDKAONV-XSEZTVDUSA-N

> <FORMULA>
C26H42O6

> <MOLECULAR_WEIGHT>
450.616

> <EXACT_MASS>
450.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.481916442418594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-2-({2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.906119954999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.274589660431083

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.270502862484816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627245545401337

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
123.9403

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6S)-2-({2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    0.5908    3.0958   -6.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    3.6729   -7.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    3.3078   -6.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    3.9010   -7.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    2.2788   -5.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120    1.4478   -6.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    2.4701   -4.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    1.5010   -3.7064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4472    1.8168   -3.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5441    1.3900   -3.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2280    0.7122    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2796   -3.6490    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3399   -5.8950    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -4.0200   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.9228   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2177    1.8004    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1881    0.1957    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.5320   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -2.0972    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -1.7595    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -4.1336    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -3.7621    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -4.1325    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -6.2292    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -6.1509    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -6.4756   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.8571   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.8838   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -2.0277   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.3725   -4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -2.4969   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -4.2321   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -4.6607   -4.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -3.6277   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -5.8078   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -5.2947   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.6590   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1207   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
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  5  6  2  0
  2  1  1  0
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  1 33  1  0
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 18 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.591   3.096  -6.381  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.605   3.673  -7.073  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.894   3.308  -6.928  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.996   3.901  -7.754  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.351   2.279  -5.960  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.212   1.448  -6.207  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.779   2.470  -4.751  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.081   1.501  -3.706  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.447   1.817  -3.059  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.544   1.390  -3.878  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.594   1.126  -1.690  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.832   1.618  -0.945  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.466   1.377  -0.851  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.274   0.839  -1.401  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.156   1.022  -0.524  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.091   0.242   0.691  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.228   0.712   1.338  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.236   0.631   1.642  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.077  -1.304   0.403  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.059  -2.165   1.683  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.280  -3.649   1.514  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.467  -4.384   0.383  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.340  -5.895   0.641  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.028  -4.020  -1.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.704  -2.923  -1.387  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.045  -1.703  -0.582  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.071  -2.971  -2.849  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.548  -3.289  -3.056  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.154  -4.077  -3.376  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.189  -4.944  -2.169  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.935   1.603  -2.692  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.277   1.084  -3.269  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.406   2.102  -5.966  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.409   2.989  -7.101  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.925   3.765  -5.583  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.367   4.452  -7.796  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.632   4.694  -8.416  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.463   3.135  -8.382  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.765   4.338  -7.108  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.082   0.500  -4.158  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.535   2.904  -2.945  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.260   1.368  -4.816  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.704   0.041  -1.827  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.906   1.128   0.033  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.769   2.695  -0.752  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.750   1.414  -1.504  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.390  -0.224  -1.635  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.409   0.256   2.315  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.087   0.504   0.692  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.218   1.800   1.478  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.052   0.287   2.665  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.370   1.719   1.670  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.188   0.196   1.320  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.034  -1.532  -0.085  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.046  -2.097   2.159  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.652  -1.760   2.410  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.056  -4.134   2.474  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.364  -3.762   1.379  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.534  -4.133   0.438  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.701  -6.229   0.558  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.697  -6.151   1.645  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.943  -6.476  -0.066  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.997  -1.857  -0.061  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.218  -0.884  -1.288  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.825  -2.028  -3.351  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.777  -3.373  -4.123  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.180  -2.497  -2.639  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.833  -4.232  -2.576  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.598  -4.661  -4.189  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.768  -3.628  -3.771  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.481  -5.808  -2.106  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.224  -5.295  -2.231  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.739   2.659  -2.464  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.934   1.121  -2.545  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36                                                  
CONECT    3    4    5    2                                                  
CONECT    4    3   37   38   39                                             
CONECT    5    6    7    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   31    9   40                                             
CONECT    9    8   11   10   41                                             
CONECT   10    9   42                                                       
CONECT   11    9   13   12   43                                             
CONECT   12   11   44   45   46                                             
CONECT   13   11   14                                                       
CONECT   14   31   13   15   47                                             
CONECT   15   16   14                                                       
CONECT   16   19   17   18   15                                             
CONECT   17   16   48   49   50                                             
CONECT   18   16   51   52   53                                             
CONECT   19   26   20   16   54                                             
CONECT   20   21   19   55   56                                             
CONECT   21   22   20   57   58                                             
CONECT   22   24   21   23   59                                             
CONECT   23   22   60   61   62                                             
CONECT   24   30   25   22                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   19   63   64                                             
CONECT   27   29   25   28   65                                             
CONECT   28   27   66   67   68                                             
CONECT   29   30   27   69   70                                             
CONECT   30   24   29   71   72                                             
CONECT   31   32   14    8   73                                             
CONECT   32   31   74                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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    1.0713   -2.9708   -2.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5483   -3.2888   -3.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -4.0766   -3.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -4.9437   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2773    1.0839   -3.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    2.1022   -5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    2.9893   -7.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1881    0.1957    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.5320   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -2.0972    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -1.7595    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -4.1336    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -3.7621    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -4.1325    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -6.2292    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -6.1509    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -6.4756   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.8571   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.8838   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -2.0277   -3.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.3725   -4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -2.4969   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -4.2321   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -4.6607   -4.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -3.6277   -3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -5.8078   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -5.2947   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.6590   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1207   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 31 32  1  0
  5  6  2  0
  2  1  1  0
  7  5  1  0
 24 30  1  0
 30 29  1  0
 29 27  1  0
 27 25  1  0
  3  4  1  0
  5  3  1  0
 25 24  2  0
 24 22  1  0
  3  2  2  0
 25 26  1  0
 14 31  1  0
 22 21  1  0
 31  8  1  0
 26 19  1  0
  8  9  1  0
 21 20  1  0
 19 20  1  0
  9 11  1  0
 27 28  1  0
 11 13  1  0
 22 23  1  0
 13 14  1  0
 19 16  1  0
 16 17  1  0
  9 10  1  0
 16 18  1  0
 16 15  1  6
 11 12  1  0
 14 15  1  0
  2 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
 14 47  1  6
  9 41  1  1
 10 42  1  0
  8 40  1  6
 31 73  1  1
 32 74  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 11 43  1  6
 30 71  1  0
 30 72  1  0
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 28 67  1  0
 28 68  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₆

Average Mass

450.6160 Da

Monoisotopic Mass

450.29814 Da

IUPAC Name

(2R,3S,4R,5S,6S)-2-({2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(2R,3S,4R,5S,6S)-2-({2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C3=C(C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C26H42O6/c1-8-14(2)24(29)31-23-21(27)17(5)30-25(22(23)28)32-26(6,7)18-11-9-15(3)19-12-10-16(4)20(19)13-18/h8,15-18,21-23,25,27-28H,9-13H2,1-7H3/b14-8-/t15-,16-,17-,18+,21-,22-,23+,25+/m0/s1

InChI Key

VFGJKAXBDKAONV-XSEZTVDUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Pittosporum undulatum	JEOL database	Mendes, S.A.C., et al, Phytochem. 95, 308 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.76	ALOGPS
logP	4.91	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.94 m³·mol⁻¹	ChemAxon
Polarizability	51.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Mendes, S.A.C., et al. (2013). Mendes, S.A.C., et al, Phytochem. 95, 308 (2013). Phytochem..

Showing NP-Card for undulatumoside B (NP0042613)

MOL for NP0042613 (undulatumoside B)

3D MOL for NP0042613 (undulatumoside B)

3D SDF for NP0042613 (undulatumoside B)

3D-SDF for NP0042613 (undulatumoside B)

PDB for NP0042613 (undulatumoside B)

3D PDB for NP0042613 (undulatumoside B)

SMILES for NP0042613 (undulatumoside B)

INCHI for NP0042613 (undulatumoside B)

Structure for NP0042613 (undulatumoside B)

3D Structure for NP0042613 (undulatumoside B)