NP-MRD: Showing NP-Card for Pandangolide 4 (NP0025596)

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Record Information

Version

1.0

Created at

2021-06-19 17:40:36 UTC

Updated at

2021-06-29 23:50:39 UTC

NP-MRD ID

NP0025596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pandangolide 4

Provided By

JEOL Database JEOL Logo

Description

Pandangolide 4 is found in Callyspongia aerizusa and Cladosporium herbarum. It was first documented in 2001 (Jadulco, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119403D          

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M  END


  Mrv1652306192119403D          

 71 72  0  0  0  0            999 V2000
   -2.0856   -3.8920    5.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -3.0147    4.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2253   -2.4798    6.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7553   -1.3218    5.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9313   -1.6633    4.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6938   -0.4193    4.4077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9122    0.4591    3.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8112   -0.1369    2.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0396    0.0801    1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    0.5593    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    1.7643    0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.3050    0.7792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5331    0.6245   -0.4627 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    0.2685   -2.0626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8126    0.6169   -2.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2856    0.7776   -3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.4008   -4.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    0.1424   -3.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.2810   -4.9730 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5602    0.5571   -4.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -0.9997   -5.8057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4423   -1.3378   -6.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8196   -2.3140   -5.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6751   -2.5453   -5.3786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6014   -1.4258   -4.8702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0305   -1.5233   -3.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5538   -2.8221   -3.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -1.1981   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -2.1112   -1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -0.6295    1.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9982   -1.9177    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -2.8332    2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -1.8968    3.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -3.3191    5.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -4.2724    4.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -4.7433    5.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -3.6228    4.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -3.3008    6.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1084    6.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.0051    6.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.4659    5.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -2.2378    4.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -2.3114    5.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.7328    3.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    0.1862    5.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    0.6798    3.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.4236    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.2125    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    1.0463    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -1.2025    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.8774   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    1.5783   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.1516   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.1368   -5.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.2577   -4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.6833   -5.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    1.4667   -4.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -0.8644   -6.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.8502   -5.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -1.8180   -7.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.4233   -6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -3.2784   -5.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -1.9872   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -3.5030   -4.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.6623   -6.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.4420   -5.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.4961   -5.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -0.8190   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -3.3569   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -0.7850    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    0.1810    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10 11  2  0  0  0  0
 24 23  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 24 25  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 33 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 12  1  0  0  0  0
 12 10  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 10  8  1  0  0  0  0
  5  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  3  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 28  1  0  0  0  0
 31 32  2  0  0  0  0
  3  2  1  0  0  0  0
 16 17  2  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  2 33  1  0  0  0  0
 28 29  2  0  0  0  0
 14 13  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 48  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 37  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 12 50  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  9 49  1  0  0  0  0
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 25 67  1  0  0  0  0
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 22 61  1  0  0  0  0
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 21 59  1  0  0  0  0
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 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 14 51  1  0  0  0  0
 27 69  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)[C@@]([H])(S[C@@]2([H])C(=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C2([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)23(29)19(13-21(27)31-15)33-20-14-22(28)32-16(2)10-6-4-8-12-18(26)24(20)30/h15-20,25-26H,3-14H2,1-2H3/t15-,16+,17+,18-,19-,20+

> <INCHI_KEY>
NUPJXSWNOKBNII-XAWFRAJHSA-N

> <FORMULA>
C24H38O8S

> <MOLECULAR_WEIGHT>
486.62

> <EXACT_MASS>
486.228739358

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.6794824409898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6S,12R)-6-hydroxy-4-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}-12-methyl-1-oxacyclododecane-2,5-dione

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
3.463395610333332

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.696175439768858

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.318975490281922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.509390543146969

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
123.47569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S,12R)-6-hydroxy-4-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}-12-methyl-1-oxacyclododecane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
   -2.0856   -3.8920    5.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -3.0147    4.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.4798    6.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -1.3218    5.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.6633    4.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.4193    4.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.4591    3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -0.1369    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396    0.0801    1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    0.5593    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    1.7643    0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.3050    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    0.6245   -0.4627 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    0.2685   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    0.6169   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    0.7776   -3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.4008   -4.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    0.1424   -3.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.2810   -4.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.5571   -4.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -0.9997   -5.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.3378   -6.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -2.3140   -5.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -2.5453   -5.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -1.4258   -4.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -1.5233   -3.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -2.8221   -3.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -1.1981   -2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -2.1112   -1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -0.6295    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -1.9177    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -2.8332    2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -1.8968    3.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -3.3191    5.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -4.2724    4.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -4.7433    5.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -3.6228    4.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -3.3008    6.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1084    6.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.0051    6.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.4659    5.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -2.2378    4.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -2.3114    5.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.7328    3.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    0.1862    5.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    0.6798    3.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.4236    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.2125    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    1.0463    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -1.2025    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.8774   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    1.5783   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.1516   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.1368   -5.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -0.2577   -4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    0.6833   -5.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    1.4667   -4.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -0.8644   -6.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.8502   -5.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -1.8180   -7.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.4233   -6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -3.2784   -5.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -1.9872   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -3.5030   -4.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.6623   -6.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.4420   -5.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -1.4961   -5.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -0.8190   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -3.3569   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -0.7850    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    0.1810    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 10 11  2  0
 24 23  1  0
  6  5  1  0
  6  7  1  0
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 33 31  1  0
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 19 18  1  0
 10  8  1  0
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 12 13  1  0
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 31 32  2  0
  3  2  1  0
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  2  1  1  0
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  8  9  1  0
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 20 57  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      -2.086  -3.892   5.064  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.880  -3.015   4.749  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.225  -2.480   6.033  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.755  -1.322   5.805  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.931  -1.663   4.882  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.694  -0.419   4.408  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.912   0.459   3.418  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.811  -0.137   2.008  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.040   0.080   1.316  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.687   0.559   1.231  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.794   1.764   0.979  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.503  -0.305   0.779  0.00  0.00           C+0
HETATM   13  S   UNK     0      -1.533   0.625  -0.463  0.00  0.00           S+0
HETATM   14  C   UNK     0      -0.673   0.269  -2.063  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.813   0.617  -2.061  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.286   0.778  -3.482  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.666   1.401  -4.333  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.470   0.142  -3.675  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.078   0.281  -4.973  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.560   0.557  -4.732  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.902  -1.000  -5.806  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.442  -1.338  -6.138  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.820  -2.314  -5.135  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.675  -2.545  -5.379  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.601  -1.426  -4.870  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.030  -1.523  -3.400  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.554  -2.822  -3.128  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.903  -1.198  -2.417  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.242  -2.111  -1.912  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.415  -0.630   1.971  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.998  -1.918   2.635  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.425  -2.833   2.066  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.330  -1.897   3.954  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.866  -3.319   5.577  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.532  -4.272   4.139  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.804  -4.743   5.691  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.143  -3.623   4.213  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.278  -3.301   6.557  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.007  -2.108   6.708  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.153  -1.005   6.777  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.190  -0.466   5.424  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.607  -2.238   4.012  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.624  -2.311   5.433  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.638  -0.733   3.946  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.960   0.186   5.283  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.915   0.680   3.810  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.434   1.424   3.358  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.635  -1.212   2.022  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.127   1.046   1.198  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.112  -1.202   0.301  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.200   0.877  -2.805  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.006   1.578  -1.574  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.411  -0.152  -1.560  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.665   1.137  -5.521  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.025  -0.258  -4.166  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.101   0.683  -5.675  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.685   1.467  -4.134  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.442  -0.864  -6.752  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.368  -1.850  -5.293  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.420  -1.818  -7.125  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.849  -0.423  -6.233  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.333  -3.278  -5.240  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.001  -1.987  -4.111  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.963  -3.503  -4.931  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.835  -2.662  -6.458  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.171  -0.442  -5.079  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.520  -1.496  -5.468  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.849  -0.819  -3.214  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.807  -3.357  -2.790  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.458  -0.785   1.668  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.386   0.181   2.709  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   33   37                                             
CONECT    3    4    2   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    6    4   42   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    8    6   46   47                                             
CONECT    8    7   10    9   48                                             
CONECT    9    8   49                                                       
CONECT   10   11   12    8                                                  
CONECT   11   10                                                            
CONECT   12   30   10   13   50                                             
CONECT   13   12   14                                                       
CONECT   14   15   28   13   51                                             
CONECT   15   16   14   52   53                                             
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19   16                                                       
CONECT   19   21   18   20   54                                             
CONECT   20   19   55   56   57                                             
CONECT   21   22   19   58   59                                             
CONECT   22   23   21   60   61                                             
CONECT   23   24   22   62   63                                             
CONECT   24   23   25   64   65                                             
CONECT   25   24   26   66   67                                             
CONECT   26   28   25   27   68                                             
CONECT   27   26   69                                                       
CONECT   28   26   14   29                                                  
CONECT   29   28                                                            
CONECT   30   31   12   70   71                                             
CONECT   31   33   30   32                                                  
CONECT   32   31                                                            
CONECT   33   31    2                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

RDKit          3D

71 72  0  0  0  0  0  0  0  0999 V2000
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    3.0396    0.0801    1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7941    1.7643    0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.3050    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8126    0.6169   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
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 15 14  1  0
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  3  2  1  0
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  2  1  1  0
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  8  9  1  0
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  6 44  1  0
  6 45  1  0
  8 48  1  0
  7 46  1  0
  7 47  1  0
  5 42  1  0
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  4 40  1  0
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  3 38  1  0
  3 39  1  0
  2 37  1  0
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  1 34  1  0
  1 35  1  0
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 20 56  1  0
 20 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₈S

Average Mass

486.6200 Da

Monoisotopic Mass

486.22874 Da

IUPAC Name

(4R,6S,12R)-6-hydroxy-4-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}-12-methyl-1-oxacyclododecane-2,5-dione

Traditional Name

(4R,6S,12R)-6-hydroxy-4-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}-12-methyl-1-oxacyclododecane-2,5-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=O)[C@@]([H])(S[C@@]2([H])C(=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C2([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C24H38O8S/c1-15-9-5-3-7-11-17(25)23(29)19(13-21(27)31-15)33-20-14-22(28)32-16(2)10-6-4-8-12-18(26)24(20)30/h15-20,25-26H,3-14H2,1-2H3/t15-,16+,17+,18-,19-,20+

InChI Key

NUPJXSWNOKBNII-XAWFRAJHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Callyspongia aerizusa	-	KNApSAcK
Cladosporium herbarum	JEOL database	Jadulco, R., et al, J. Nat. Prod. 64, 527 (2001)

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	2.09	ALOGPS
logP	3.46	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	123.48 m³·mol⁻¹	ChemAxon
Polarizability	51.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Jadulco, R., et al. (2001). Jadulco, R., et al, J. Nat. Prod. 64, 527 (2001). J. Nat. Prod..

Showing NP-Card for Pandangolide 4 (NP0025596)

MOL for NP0025596 (Pandangolide 4)

3D MOL for NP0025596 (Pandangolide 4)

3D SDF for NP0025596 (Pandangolide 4)

3D-SDF for NP0025596 (Pandangolide 4)

PDB for NP0025596 (Pandangolide 4)

3D PDB for NP0025596 (Pandangolide 4)

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INCHI for NP0025596 (Pandangolide 4)

Structure for NP0025596 (Pandangolide 4)

3D Structure for NP0025596 (Pandangolide 4)