NP-MRD: Showing NP-Card for altoside (NP0043381)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:17 UTC

Updated at

2021-06-30 00:19:02 UTC

NP-MRD ID

NP0043381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

altoside

Provided By

JEOL Database JEOL Logo

Description

Altoside belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. altoside is found in Urginea depressa. It was first documented in 2013 (Dai, Y., et al.). Based on a literature review very few articles have been published on Altoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

 80 85  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.2459   -3.3447    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -4.7895    2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.2711    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -3.3867    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -6.5972    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -8.7981    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -4.8345   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 22 23  1  0
  5  4  1  0
  6 29  1  0
  2  3  1  0
  3  4  1  0
  2 29  1  0
 24 11  1  0
 13 22  1  0
 22 20  1  0
 20 18  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
 11 12  1  0
 24 25  1  0
 26 27  1  6
 11 10  1  0
  6 49  1  6
 10  9  2  0
 29 30  1  1
 26 25  1  0
  2  1  1  6
 26  9  1  0
 33 34  1  0
 34 40  2  0
 18 15  1  0
 15 14  1  0
 14 13  1  0
 26  5  1  0
 34 35  1  0
 40 39  1  0
 39 37  1  0
 37 36  1  0
 36 35  2  0
  9  8  1  0
  5 48  1  1
  8  7  1  0
 37 38  2  0
  7  6  1  0
 16 17  1  0
  5  6  1  0
 27 28  2  0
 18 19  1  0
 27 71  1  0
 15 16  1  0
 13 12  1  0
 13 56  1  1
 18 61  1  6
 19 62  1  0
 20 63  1  1
 21 64  1  0
 22 65  1  6
 23 66  1  0
 16 58  1  0
 16 59  1  0
 15 57  1  1
 24 67  1  0
 24 68  1  0
 11 55  1  1
 10 54  1  0
 25 69  1  0
 25 70  1  0
  8 52  1  0
  8 53  1  0
  7 50  1  0
  7 51  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 30 72  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 80  1  0
 36 79  1  0
 35 78  1  0
 17 60  1  0
M  END


  Mrv1652306212102483D          

 80 85  0  0  0  0            999 V2000
   -2.1672   -4.5160   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -3.6213   -0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7360   -2.1832   -0.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5294   -1.4275   -1.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3994   -1.3167   -0.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0061   -2.7385    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120   -2.6700    1.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3248   -1.8847    0.9875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8806   -0.5102    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.5903    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.9741    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7138    2.6612    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    3.4640    0.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9659    4.5967    1.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    5.4431    2.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0251    6.5725    2.7903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9719    6.0108    3.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    5.9949    1.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9092    6.7681    2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    4.8380    0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6596    5.3727   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    3.9137   -0.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4466    2.7907   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.9299    0.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4734    0.9911   -0.9532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8406   -0.4750   -0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5435   -1.0526   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -2.1321   -2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -3.5857    0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7394   -4.9183    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -3.1050    2.2111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1810   -3.8560    2.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6266   -4.0941    0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2212   -5.4732    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -6.6759    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -7.8823    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832   -8.0258    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   -9.1383   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -6.8738   -0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -5.6305    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -4.5210   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -4.1673   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -5.5538   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -1.5790    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -2.2274   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.9108   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -0.4354   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.7761    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -3.2905   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -3.6802    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.1997    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -1.8305    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.4076    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.4950    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    2.4899    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.8524    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    4.8507    3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    7.2199    3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    7.1832    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    5.3699    2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    6.6536    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578    6.9343    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044    4.2797    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    4.6014   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    4.4316   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    2.1780   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    2.9358   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6026    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    1.0447   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.3978   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.4303   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -5.2107    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -2.0265    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -3.3447    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -4.7895    2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.2711    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -3.3867    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -6.5972    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -8.7981    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -4.8345   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
  5  4  1  0  0  0  0
  6 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2 29  1  0  0  0  0
 24 11  1  0  0  0  0
 13 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  2  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  6  0  0  0
 11 10  1  0  0  0  0
  6 49  1  6  0  0  0
 10  9  2  0  0  0  0
 29 30  1  1  0  0  0
 26 25  1  0  0  0  0
  2  1  1  6  0  0  0
 26  9  1  0  0  0  0
 33 34  1  0  0  0  0
 34 40  2  0  0  0  0
 18 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 26  5  1  0  0  0  0
 34 35  1  0  0  0  0
 40 39  1  0  0  0  0
 39 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  2  0  0  0  0
  9  8  1  0  0  0  0
  5 48  1  1  0  0  0
  8  7  1  0  0  0  0
 37 38  2  0  0  0  0
  7  6  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  2  0  0  0  0
 18 19  1  0  0  0  0
 27 71  1  0  0  0  0
 15 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13 56  1  1  0  0  0
 18 61  1  6  0  0  0
 19 62  1  0  0  0  0
 20 63  1  1  0  0  0
 21 64  1  0  0  0  0
 22 65  1  6  0  0  0
 23 66  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 15 57  1  1  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 11 55  1  1  0  0  0
 10 54  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  6  0  0  0
 30 72  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 40 80  1  0  0  0  0
 36 79  1  0  0  0  0
 35 78  1  0  0  0  0
 17 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])=C3C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])OC(=O)C([H])=C6[H])C([H])([H])C([H])([H])[C@]45O[H])[C@@]3(C([H])=O)C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O10/c1-28-9-7-20-21(30(28,37)11-8-19(28)16-2-5-23(33)38-14-16)4-3-17-12-18(6-10-29(17,20)15-32)39-27-26(36)25(35)24(34)22(13-31)40-27/h2,5,12,14-15,18-22,24-27,31,34-37H,3-4,6-11,13H2,1H3/t18-,19+,20-,21+,22+,24+,25-,26+,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
AVMSZBMWLNNGEP-FKAVLEGHSA-N

> <FORMULA>
C30H40O10

> <MOLECULAR_WEIGHT>
560.64

> <EXACT_MASS>
560.262147488

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.501778420807454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,10R,11S,14S,15R)-11-hydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.2893301833333325

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199913535313517

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210109417258282

> <JCHEM_PKA_STRONGEST_BASIC>
0.3227442830383477

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
142.38980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,10R,11S,14S,15R)-11-hydroxy-15-methyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -2.1672   -4.5160   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -3.6213   -0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7360   -2.1832   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -1.4275   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -1.3167   -0.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0061   -2.7385    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120   -2.6700    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -1.8847    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.5102    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.5903    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.9741    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7138    2.6612    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    3.4640    0.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9659    4.5967    1.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    5.4431    2.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0251    6.5725    2.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    6.0108    3.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    5.9949    1.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9092    6.7681    2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    4.8380    0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6596    5.3727   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    3.9137   -0.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4466    2.7907   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.9299    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1810   -3.8560    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -4.0941    0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2212   -5.4732    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -6.6759    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -7.8823    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832   -8.0258    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   -9.1383   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -6.8738   -0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -5.6305    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -4.5210   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9528   -5.5538   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -1.5790    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1782   -1.9108   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -0.4354   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.7761    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -3.2905   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -3.6802    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.1997    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -1.8305    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.4076    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.4950    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    2.4899    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.8524    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    4.8507    3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    7.2199    3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    7.1832    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    5.3699    2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    6.6536    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578    6.9343    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044    4.2797    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    4.6014   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    4.4316   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    2.1780   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    2.9358   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6026    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    1.0447   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.3978   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.4303   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -5.2107    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -2.0265    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -3.3447    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -4.7895    2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.2711    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -3.3867    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -6.5972    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -8.7981    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -4.8345   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 22 23  1  0
  5  4  1  0
  6 29  1  0
  2  3  1  0
  3  4  1  0
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 24 11  1  0
 13 22  1  0
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 29 31  1  0
 31 32  1  0
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 33  2  1  0
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 24 25  1  0
 26 27  1  6
 11 10  1  0
  6 49  1  6
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 26  9  1  0
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 18 15  1  0
 15 14  1  0
 14 13  1  0
 26  5  1  0
 34 35  1  0
 40 39  1  0
 39 37  1  0
 37 36  1  0
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  9  8  1  0
  5 48  1  1
  8  7  1  0
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 16 17  1  0
  5  6  1  0
 27 28  2  0
 18 19  1  0
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 15 16  1  0
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 24 67  1  0
 24 68  1  0
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 10 54  1  0
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  8 52  1  0
  8 53  1  0
  7 50  1  0
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  3 44  1  0
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  4 47  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 30 72  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 80  1  0
 36 79  1  0
 35 78  1  0
 17 60  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      -2.167  -4.516  -1.311  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.416  -3.621  -0.081  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.736  -2.183  -0.584  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.529  -1.428  -1.136  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.399  -1.317  -0.095  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.006  -2.739   0.413  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.112  -2.670   1.477  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.325  -1.885   0.988  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.881  -0.510   0.555  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.312   0.590   1.201  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.780   1.974   0.967  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.714   2.661   0.135  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.636   3.464   0.879  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.966   4.597   1.430  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.862   5.443   2.180  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.025   6.572   2.790  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.972   6.011   3.578  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.974   5.995   1.280  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.909   6.768   2.032  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.711   4.838   0.602  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.660   5.373  -0.335  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.727   3.914  -0.109  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.447   2.791  -0.642  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.427   1.930   0.251  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.473   0.991  -0.953  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.841  -0.475  -0.573  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.544  -1.053  -1.817  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.293  -2.132  -2.344  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.211  -3.586   0.902  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.739  -4.918   1.153  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.852  -3.105   2.211  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.181  -3.856   2.281  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.627  -4.094   0.818  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.221  -5.473   0.580  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.521  -6.676   0.967  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.059  -7.882   0.757  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.383  -8.026   0.128  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.863  -9.138  -0.062  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.032  -6.874  -0.225  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.428  -5.630   0.016  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.038  -4.521  -1.976  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.311  -4.167  -1.897  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.953  -5.554  -1.042  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.165  -1.579   0.227  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.513  -2.227  -1.358  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.178  -1.911  -2.052  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.884  -0.435  -1.429  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.822  -0.776   0.765  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.427  -3.291  -0.431  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.437  -3.680   1.752  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.731  -2.200   2.392  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.065  -1.831   1.795  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.812  -2.408   0.157  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.044   0.495   2.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.640   2.490   1.925  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.077   2.852   1.677  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.281   4.851   3.005  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.627   7.220   3.434  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.557   7.183   2.011  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.525   5.370   2.994  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.551   6.654   0.511  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.658   6.934   1.423  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.304   4.280   1.337  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.977   4.601  -0.848  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.280   4.432  -0.967  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.760   2.178  -0.972  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.160   2.936  -0.094  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.357   1.603   0.945  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.479   1.045  -1.486  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.205   1.398  -1.665  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.361  -0.430  -2.226  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.235  -5.211   0.372  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.038  -2.026   2.212  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.246  -3.345   3.091  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.046  -4.790   2.837  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.926  -3.271   2.832  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.452  -3.387   0.646  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.544  -6.597   1.433  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.555  -8.798   1.037  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.077  -4.835  -0.323  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3   29   33    1                                             
CONECT    3    2    4   44   45                                             
CONECT    4    5    3   46   47                                             
CONECT    5    4   26   48    6                                             
CONECT    6   29   49    7    5                                             
CONECT    7    8    6   50   51                                             
CONECT    8    9    7   52   53                                             
CONECT    9   10   26    8                                                  
CONECT   10   11    9   54                                                  
CONECT   11   24   12   10   55                                             
CONECT   12   11   13                                                       
CONECT   13   22   14   12   56                                             
CONECT   14   15   13                                                       
CONECT   15   18   14   16   57                                             
CONECT   16   17   15   58   59                                             
CONECT   17   16   60                                                       
CONECT   18   20   15   19   61                                             
CONECT   19   18   62                                                       
CONECT   20   21   22   18   63                                             
CONECT   21   20   64                                                       
CONECT   22   23   13   20   65                                             
CONECT   23   22   66                                                       
CONECT   24   11   25   67   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   27   25    9    5                                             
CONECT   27   26   28   71                                                  
CONECT   28   27                                                            
CONECT   29    6    2   31   30                                             
CONECT   30   29   72                                                       
CONECT   31   29   32   73   74                                             
CONECT   32   31   33   75   76                                             
CONECT   33   32    2   34   77                                             
CONECT   34   33   40   35                                                  
CONECT   35   34   36   78                                                  
CONECT   36   37   35   79                                                  
CONECT   37   39   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40   37                                                       
CONECT   40   34   39   80                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -2.1672   -4.5160   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -3.6213   -0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7360   -2.1832   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -1.4275   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -1.3167   -0.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0061   -2.7385    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120   -2.6700    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -1.8847    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.5102    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.5903    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.9741    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7138    2.6612    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    3.4640    0.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9659    4.5967    1.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    5.4431    2.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0251    6.5725    2.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    6.0108    3.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    5.9949    1.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9092    6.7681    2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    4.8380    0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6596    5.3727   -0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    3.9137   -0.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4466    2.7907   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    1.9299    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    0.9911   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.4750   -0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5435   -1.0526   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -2.1321   -2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -3.5857    0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7394   -4.9183    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -3.1050    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -3.8560    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -4.0941    0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2212   -5.4732    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -6.6759    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -7.8823    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832   -8.0258    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   -9.1383   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -6.8738   -0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -5.6305    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -4.5210   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -4.1673   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -5.5538   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -1.5790    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -2.2274   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.9108   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -0.4354   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.7761    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -3.2905   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -3.6802    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.1997    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -1.8305    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.4076    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.4950    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    2.4899    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.8524    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805    4.8507    3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    7.2199    3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    7.1832    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    5.3699    2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    6.6536    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578    6.9343    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044    4.2797    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    4.6014   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    4.4316   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    2.1780   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    2.9358   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6026    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    1.0447   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    1.3978   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.4303   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -5.2107    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -2.0265    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -3.3447    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -4.7895    2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.2711    2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -3.3867    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -6.5972    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -8.7981    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -4.8345   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 22 23  1  0
  5  4  1  0
  6 29  1  0
  2  3  1  0
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  2 29  1  0
 24 11  1  0
 13 22  1  0
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 31 32  1  0
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 11 12  1  0
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  1 43  1  0
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 35 78  1  0
 17 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₀

Average Mass

560.6400 Da

Monoisotopic Mass

560.26215 Da

IUPAC Name

(1S,2S,5S,10R,11S,14S,15R)-11-hydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde

Traditional Name

(1S,2S,5S,10R,11S,14S,15R)-11-hydroxy-15-methyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])=C3C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])OC(=O)C([H])=C6[H])C([H])([H])C([H])([H])[C@]45O[H])[C@@]3(C([H])=O)C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C30H40O10/c1-28-9-7-20-21(30(28,37)11-8-19(28)16-2-5-23(33)38-14-16)4-3-17-12-18(6-10-29(17,20)15-32)39-27-26(36)25(35)24(34)22(13-31)40-27/h2,5,12,14-15,18-22,24-27,31,34-37H,3-4,6-11,13H2,1H3/t18-,19+,20-,21+,22+,24+,25-,26+,27+,28+,29+,30-/m0/s1

InChI Key

AVMSZBMWLNNGEP-FKAVLEGHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Urginea depressa	JEOL database	Dai, Y., et al, J. Nat. Prod. 76, 865 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroidal glycoside
19-oxosteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-4-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Pyranone
Monosaccharide
Oxane
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Lactone
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.63	ALOGPS
logP	0.29	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	0.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.39 m³·mol⁻¹	ChemAxon
Polarizability	59.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19965310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23622623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dai, Y., et al. (2013). Dai, Y., et al, J. Nat. Prod. 76, 865 (2013). J. Nat. Prod..

Showing NP-Card for altoside (NP0043381)

MOL for NP0043381 (altoside)

3D MOL for NP0043381 (altoside)

3D SDF for NP0043381 (altoside)

3D-SDF for NP0043381 (altoside)

PDB for NP0043381 (altoside)

3D PDB for NP0043381 (altoside)

SMILES for NP0043381 (altoside)

INCHI for NP0043381 (altoside)

Structure for NP0043381 (altoside)

3D Structure for NP0043381 (altoside)