NP-MRD: Showing NP-Card for Penexanthone A (NP0010713)

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Record Information

Version

2.0

Created at

2021-01-05 20:08:20 UTC

Updated at

2021-07-15 17:06:52 UTC

NP-MRD ID

NP0010713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penexanthone A

Provided By

NPAtlas

Description

Penexanthone A is found in Penicillium. Penexanthone A was first documented in 2012 (PMID: 22458669). Based on a literature review very few articles have been published on Penexanthone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

 87 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    7.9594   -0.2368    3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.9731    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.1312    3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    4.3223    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    4.6693    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    3.4176    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -1.6984    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -0.6349    4.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -3.0511    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.4060   -4.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    0.1921   -6.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -0.1671   -6.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.5420   -4.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346   -0.3016    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735   -1.7263   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132   -2.1954    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -3.8964   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -3.2485   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990   -2.8612   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -0.3616    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.7343    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -2.6947    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -3.2688    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  1
 31 32  1  0
 30 33  1  0
  9 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 41  6  1  0
 47  6  1  0
 38  8  1  0
 15 10  1  0
 30 19  1  0
 33 13  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
 11 57  1  0
 12 58  1  0
 16 59  1  0
 18 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  1
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 28 68  1  0
 28 69  1  0
 28 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 40 77  1  0
 44 78  1  0
 44 79  1  0
 45 80  1  1
 46 81  1  0
 46 82  1  0
 46 83  1  0
 47 84  1  1
 50 85  1  0
 50 86  1  0
 50 87  1  0
M  END


  Mrv1652307012121343D          

 87 92  0  0  0  0            999 V2000
   -2.8673    3.2070    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    2.8790    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    3.6906    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    1.6994    0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    1.4613   -0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9359    0.0775   -0.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6004    0.1392   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.1536   -2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.2907   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.3998   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    1.2263   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    1.3386    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.5974    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.2533   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.3453   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.1540   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -1.0405   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -1.9033   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.9714    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -1.7783    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.8326    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.3648    2.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8978   -0.3550    3.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1809    0.4814    3.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    0.5490    2.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3489    1.4807    1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    2.8130    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    3.8523    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    3.1980    3.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -0.1624    2.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1027   -1.1666    3.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0425   -2.1259    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.7154    1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    0.3009   -4.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.1840   -5.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.0458   -4.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   -0.0682   -5.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.0347   -3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -0.0935   -3.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -0.2386   -4.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -0.0826   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.2938   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1030    0.1269   -2.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268   -1.0383   -0.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4193   -1.8139   -0.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1485   -3.0270   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -0.9330    0.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0597   -1.6941    0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -1.6133    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -2.3576    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.8288    2.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3451    1.9984    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -1.7473   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -1.6864   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   -1.0039    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -2.2799    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -0.8240    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215    1.1990    4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -0.2368    3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.9731    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.1312    3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    4.3223    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2942    3.4176    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -1.6984    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -0.6349    4.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -3.0511    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2848   -0.1671   -6.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9346   -0.3016    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735   -1.7263   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0612   -3.2485   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990   -2.8612   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -0.3616    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0699   -3.2688    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 41  6  1  0  0  0  0
 47  6  1  0  0  0  0
 38  8  1  0  0  0  0
 15 10  1  0  0  0  0
 30 19  1  0  0  0  0
 33 13  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  1  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 37 76  1  0  0  0  0
 40 77  1  0  0  0  0
 44 78  1  0  0  0  0
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 45 80  1  1  0  0  0
 46 81  1  0  0  0  0
 46 82  1  0  0  0  0
 46 83  1  0  0  0  0
 47 84  1  1  0  0  0
 50 85  1  0  0  0  0
 50 86  1  0  0  0  0
 50 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(OC2=C(C([H])=C1[H])C1=C([H])C([H])=C2O[C@]3(C(=C(O[H])C2=C1O[H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O15/c1-14-10-22(42)27-31(46)26-24(50-35(27,12-37)33(14)48-17(4)39)9-7-19(29(26)44)20-6-8-21(41)25-30(45)28-23(43)11-15(2)34(49-18(5)40)36(28,51-32(20)25)13-47-16(3)38/h6-9,14-15,33-34,37,41,44-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
USOJRHBNMMQMLV-NKSNWBLISA-N

> <FORMULA>
C36H36O15

> <MOLECULAR_WEIGHT>
708.669

> <EXACT_MASS>
708.205420459

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
69.58845254311618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-1,1',9,9'-tetrahydroxy-10a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,4'-bixanthene]-10'a-yl]methyl acetate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.276074412333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.573448727509021

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.910579307310236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1523153344681187

> <JCHEM_POLAR_SURFACE_AREA>
232.64999999999995

> <JCHEM_REFRACTIVITY>
174.53150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-1,1',9,9'-tetrahydroxy-10a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10'a-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
   -2.8673    3.2070    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    2.8790    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    3.6906    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    1.6994    0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    1.4613   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    0.0775   -0.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6004    0.1392   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.1536   -2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.2907   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.3998   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    1.2263   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    1.3386    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.5974    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.2533   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.3453   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.1540   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -1.0405   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -1.9033   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.9714    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -1.7783    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.8326    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.3648    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -0.3550    3.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1809    0.4814    3.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    0.5490    2.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3489    1.4807    1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    2.8130    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    3.8523    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    3.1980    3.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -0.1624    2.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1027   -1.1666    3.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -2.1259    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.7154    1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    0.3009   -4.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.1840   -5.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.0458   -4.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   -0.0682   -5.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.0347   -3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -0.0935   -3.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -0.2386   -4.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -0.0826   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -0.2938   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1030    0.1269   -2.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268   -1.0383   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -1.8139   -0.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1485   -3.0270   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -0.9330    0.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0597   -1.6941    0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -1.6133    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -2.3576    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -0.8288    2.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    2.5746    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    3.0054    3.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    4.2962    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    2.2532   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467    1.4056    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    1.8262   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    1.9984    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -1.7473   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -1.6864   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   -1.0039    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -2.2799    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -0.8240    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215    1.1990    4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -0.2368    3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.9731    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.1312    3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    4.3223    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    4.6693    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    3.4176    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -1.6984    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -0.6349    4.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -3.0511    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.4060   -4.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    0.1921   -6.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -0.1671   -6.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9851    0.5420   -4.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346   -0.3016    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735   -1.7263   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132   -2.1954    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858   -3.8964   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -3.2485   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990   -2.8612   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -0.3616    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.7343    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -2.6947    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -3.2688    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  1
 31 32  1  0
 30 33  1  0
  9 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 41  6  1  0
 47  6  1  0
 38  8  1  0
 15 10  1  0
 30 19  1  0
 33 13  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
 11 57  1  0
 12 58  1  0
 16 59  1  0
 18 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  1
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 28 68  1  0
 28 69  1  0
 28 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 40 77  1  0
 44 78  1  0
 44 79  1  0
 45 80  1  1
 46 81  1  0
 46 82  1  0
 46 83  1  0
 47 84  1  1
 50 85  1  0
 50 86  1  0
 50 87  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.867   3.207   2.782  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.682   2.879   1.560  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.542   3.691   1.161  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.506   1.699   0.861  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.298   1.461  -0.266  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.936   0.078  -0.899  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.600   0.139  -1.257  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.121   0.154  -2.528  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.736   0.291  -2.719  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.119   0.400  -1.552  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.192   1.226  -0.504  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.608   1.339   0.620  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.775   0.597   0.717  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.110  -0.253  -0.339  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.309  -0.345  -1.432  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.580  -1.154  -2.495  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.308  -1.040  -0.128  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.735  -1.903  -1.113  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.009  -0.971   0.963  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.233  -1.778   1.145  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.366  -2.833   0.480  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.279  -1.365   2.080  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.898  -0.355   3.107  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.181   0.481   3.386  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.800   0.549   2.679  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.349   1.481   1.759  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.398   2.813   2.053  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.964   3.852   1.128  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.941   3.198   3.169  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.612  -0.162   2.115  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.103  -1.167   3.166  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.043  -2.126   3.478  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.570   0.715   1.825  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.288   0.301  -4.016  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.133   0.184  -5.089  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.521   0.046  -4.914  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.341  -0.068  -5.974  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.977   0.035  -3.627  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.382  -0.094  -3.283  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.365  -0.239  -4.287  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.821  -0.083  -2.050  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.260  -0.294  -1.761  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.103   0.127  -2.527  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.627  -1.038  -0.508  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.419  -1.814  -0.028  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.149  -3.027  -0.877  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.249  -0.933   0.159  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.060  -1.694   0.469  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.425  -1.613   1.693  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.218  -2.358   2.070  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.927  -0.829   2.567  0.00  0.00           O+0
HETATM   52  H   UNK     0      -1.976   2.575   2.747  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.440   3.005   3.707  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.640   4.296   2.704  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.140   2.253  -1.001  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.347   1.406   0.027  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.105   1.826  -0.545  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.345   1.998   1.440  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.321  -1.747  -2.645  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.654  -1.686  -1.529  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.203  -1.004   1.527  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.644  -2.280   2.626  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.709  -0.824   4.118  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.922   1.199   4.188  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.959  -0.237   3.672  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.500   0.973   2.453  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.468   1.131   3.584  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.804   4.322   1.714  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.234   4.669   0.972  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.294   3.418   0.185  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.250  -1.698   2.659  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.696  -0.635   4.050  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.709  -3.051   3.338  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.778   0.406  -4.193  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.776   0.192  -6.125  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.285  -0.167  -6.051  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.985   0.542  -4.528  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.935  -0.302   0.241  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.473  -1.726  -0.702  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.713  -2.195   0.996  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.686  -3.896  -0.450  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.061  -3.248  -0.796  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.399  -2.861  -1.945  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.432  -0.362   1.109  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.288  -1.734   2.038  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.286  -2.695   3.144  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.070  -3.269   1.459  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   41   47                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   57                                                  
CONECT   12   11   13   58                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   59                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17   60                                                       
CONECT   19   17   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   61   62                                             
CONECT   23   22   24   25   63                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   26   30   67                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   68   69   70                                             
CONECT   29   27                                                            
CONECT   30   25   31   33   19                                             
CONECT   31   30   32   71   72                                             
CONECT   32   31   73                                                       
CONECT   33   30   13                                                       
CONECT   34    9   35   74                                                  
CONECT   35   34   36   75                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   76                                                       
CONECT   38   36   39    8                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   77                                                       
CONECT   41   39   42    6                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   78   79                                             
CONECT   45   44   46   47   80                                             
CONECT   46   45   81   82   83                                             
CONECT   47   45   48    6   84                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   85   86   87                                             
CONECT   51   49                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   37                                                            
CONECT   77   40                                                            
CONECT   78   44                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
CONECT   82   46                                                            
CONECT   83   46                                                            
CONECT   84   47                                                            
CONECT   85   50                                                            
CONECT   86   50                                                            
CONECT   87   50                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

RDKit          3D

87 92  0  0  0  0  0  0  0  0999 V2000
   -2.8673    3.2070    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    2.8790    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    3.6906    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    1.6994    0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    1.4613   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    0.0775   -0.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6004    0.1392   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.1536   -2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1185    0.3998   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    1.2263   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    1.3386    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.5974    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.2533   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.3453   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.1540   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -1.0405   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -1.9033   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.9714    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -1.7783    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.8326    0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.3648    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -0.3550    3.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1809    0.4814    3.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    0.5490    2.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6543   -1.6864   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   -1.0039    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -2.2799    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -0.8240    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215    1.1990    4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -0.2368    3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.9731    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.1312    3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    4.3223    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    4.6693    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    3.4176    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -1.6984    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -0.6349    4.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -3.0511    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.4060   -4.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2848   -0.1671   -6.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9346   -0.3016    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6858   -3.8964   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3990   -2.8612   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0699   -3.2688    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 33 13  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
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  5 56  1  0
 11 57  1  0
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 50 85  1  0
 50 86  1  0
 50 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(5R,5'r,6R,6'r,10AR,10'ar)-5,5'-bis(acetyloxy)-1,1',9,9'-tetrahydroxy-10a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[2,4'-bixanthene]-10'a-yl]methyl acetic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₅

Average Mass

708.6690 Da

Monoisotopic Mass

708.20542 Da

IUPAC Name

[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-1,1',9,9'-tetrahydroxy-10a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,4'-bixanthene]-10'a-yl]methyl acetate

Traditional Name

[(5R,5'R,6R,6'R,10aR,10'aR)-5,5'-bis(acetyloxy)-1,1',9,9'-tetrahydroxy-10a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10'a-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)C2=C(O)C3=C(O[C@]2(CO)[C@@H]1OC(C)=O)C=CC(=C3O)C1=C2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(=O)C3=C(O)C2=C(O)C=C1

InChI Identifier

InChI=1S/C36H36O15/c1-14-10-22(42)27-31(46)26-24(50-35(27,12-37)33(14)48-17(4)39)9-7-19(29(26)44)20-6-8-21(41)25-30(45)28-23(43)11-15(2)34(49-18(5)40)36(28,51-32(20)25)13-47-16(3)38/h6-9,14-15,33-34,37,41,44-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1

InChI Key

USOJRHBNMMQMLV-NKSNWBLISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium	NPAtlas	22458669

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	2.38	ALOGPS
logP	1.28	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.91	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.65 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.53 m³·mol⁻¹	ChemAxon
Polarizability	69.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004531

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57409767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao S, McMillin DW, Tamayo G, Delmore J, Mitsiades CS, Clardy J: Inhibition of tumor cells interacting with stromal cells by xanthones isolated from a Costa Rican Penicillium sp. J Nat Prod. 2012 Apr 27;75(4):793-7. doi: 10.1021/np2009863. Epub 2012 Mar 29. [PubMed:22458669 ]

Showing NP-Card for Penexanthone A (NP0010713)

MOL for NP0010713 (Penexanthone A)

3D MOL for NP0010713 (Penexanthone A)

3D SDF for NP0010713 (Penexanthone A)

3D-SDF for NP0010713 (Penexanthone A)

PDB for NP0010713 (Penexanthone A)

3D PDB for NP0010713 (Penexanthone A)

SMILES for NP0010713 (Penexanthone A)

INCHI for NP0010713 (Penexanthone A)

Structure for NP0010713 (Penexanthone A)

3D Structure for NP0010713 (Penexanthone A)