NP-MRD: Showing NP-Card for Spiroxanthoquinodin A (NP0017953)

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Record Information

Version

1.0

Created at

2021-01-06 02:35:18 UTC

Updated at

2021-07-15 17:26:54 UTC

NP-MRD ID

NP0017953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spiroxanthoquinodin A

Provided By

NPAtlas

Description

Spiroxanthoquinodin A belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Spiroxanthoquinodin A is found in Cytospora and Cytospora eugeniae. It was first documented in 2018 (PMID: 29677644). Based on a literature review very few articles have been published on Spiroxanthoquinodin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104293D          

 75 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 21 22  2  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
  8 32  1  0
 32 33  1  0
 32 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
 16  5  1  0
 30 25  1  0
 41 34  1  0
 44  8  1  0
 16 10  1  0
 31 12  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  6
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 15 55  1  0
 19 56  1  0
 19 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  1
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 32 66  1  1
 33 67  1  0
 35 68  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  0
 40 73  1  0
 44 74  1  6
 45 75  1  0
M  END


  Mrv1652306242104293D          

 75 80  0  0  0  0            999 V2000
   -1.4404   -4.2920    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -3.1935    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -3.3154   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -4.4728   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.1600   -1.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167   -1.6601   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.5294   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.6959   -0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2837    1.1074   -1.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1573    0.2075   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.9478   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.3151   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.0762   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.8213   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -3.1899   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -1.1594   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -1.6940    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476   -2.7651   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -0.9682    1.1720 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4624    0.4257    0.5825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4191    0.2361   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    0.5585   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -0.3268   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -0.5658   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    1.2770    1.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6079    2.5647    1.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1166    2.4900    0.9198 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4680    1.3758    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809    1.1474    2.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    0.5742    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    1.0067    0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    1.8312   -0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5715    2.1050   -2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977    1.4135   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    1.5665   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2908    1.1542   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5399    1.3568   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    0.5664    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.3926    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -0.1982    2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.8119    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.6666    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.6997    2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4787    0.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4771    1.3787    1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -4.0152    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -5.1112    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -4.6712    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -2.5884   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -2.3799   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -0.4681   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    2.1172   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    1.1825   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    2.0224   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -3.7369   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.4220    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.8641    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   -0.3767   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530    0.0630   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923   -1.6201   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    1.4002    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    3.4465    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    2.7277   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244    3.4605    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    2.3272   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.7085   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    3.0549   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    2.0308   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9153    2.3655   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3174    1.3332   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608    0.5539   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2450    0.2244    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -0.4289    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.5305    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.2309    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 20 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
 16  5  1  0  0  0  0
 30 25  1  0  0  0  0
 41 34  1  0  0  0  0
 44  8  1  0  0  0  0
 16 10  1  0  0  0  0
 31 12  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  5 49  1  6  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 11 54  1  0  0  0  0
 15 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 24 58  1  0  0  0  0
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 24 60  1  0  0  0  0
 25 61  1  1  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 32 66  1  1  0  0  0
 33 67  1  0  0  0  0
 35 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 40 73  1  0  0  0  0
 44 74  1  6  0  0  0
 45 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@]([H])(O[H])[C@@]3(C([H])=C([H])[C@]([H])(C(=O)OC([H])([H])[H])C4=C(O[H])C5=C(O[C@](C(=O)OC([H])([H])[H])(C([H])([H])C5=O)[C@@]5([H])OC(=O)C([H])([H])C5([H])[H])C([H])=C4C3([H])[H])[C@@]([H])(O[H])C2=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O13/c1-13-8-16-23(17(33)9-13)26(37)28(39)31(27(16)38)7-6-15(29(40)42-2)22-14(11-31)10-19-24(25(22)36)18(34)12-32(45-19,30(41)43-3)20-4-5-21(35)44-20/h6-10,15,20,27-28,33,36,38-39H,4-5,11-12H2,1-3H3/t15-,20-,27-,28-,31+,32+/m0/s1

> <INCHI_KEY>
UZLHOYMSNLJUDW-ROCUUYBPSA-N

> <FORMULA>
C32H30O13

> <MOLECULAR_WEIGHT>
622.579

> <EXACT_MASS>
622.168641026

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.807659622896075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6',15'-dimethyl (1S,2S,3R,6'R,15'S)-1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0^{3,8}]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.651676292666666

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.710878140728786

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07311540183821

> <JCHEM_PKA_STRONGEST_BASIC>
-3.395133126578778

> <JCHEM_POLAR_SURFACE_AREA>
203.19

> <JCHEM_REFRACTIVITY>
153.294

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6',15'-dimethyl (1S,2S,3R,6'R,15'S)-1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-[(2S)-5-oxooxolan-2-yl]-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0^{3,8}]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -1.4404   -4.2920    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -3.1935    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -3.3154   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -4.4728   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.1600   -1.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167   -1.6601   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.5294   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.6959   -0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2837    1.1074   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    0.2075   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.9478   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.3151   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.0762   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.8213   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -3.1899   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -1.1594   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -1.6940    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476   -2.7651   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -0.9682    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    0.4257    0.5825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4191    0.2361   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    0.5585   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -0.3268   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -0.5658   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    1.2770    1.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6079    2.5647    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    2.4900    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    1.3758    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809    1.1474    2.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    0.5742    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    1.0067    0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    1.8312   -0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5715    2.1050   -2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977    1.4135   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    1.5665   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2908    1.1542   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5399    1.3568   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    0.5664    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.3926    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -0.1982    2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.8119    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.6666    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.6997    2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4787    0.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4771    1.3787    1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -4.0152    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -5.1112    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -4.6712    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -2.5884   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -2.3799   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -0.4681   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    2.1172   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    1.1825   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    2.0224   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -3.7369   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.4220    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.8641    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   -0.3767   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530    0.0630   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923   -1.6201   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    1.4002    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    3.4465    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    2.7277   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244    3.4605    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    2.3272   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.7085   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    3.0549   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    2.0308   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9153    2.3655   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3174    1.3332   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608    0.5539   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2450    0.2244    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -0.4289    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.5305    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.2309    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  6
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 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  1  0
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 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
 16  5  1  0
 30 25  1  0
 41 34  1  0
 44  8  1  0
 16 10  1  0
 31 12  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  6
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 15 55  1  0
 19 56  1  0
 19 57  1  0
 24 58  1  0
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 25 61  1  1
 26 62  1  0
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 27 64  1  0
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 32 66  1  1
 33 67  1  0
 35 68  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  0
 40 73  1  0
 44 74  1  6
 45 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.440  -4.292   1.876  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.384  -3.193   1.016  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.213  -3.315  -0.340  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.105  -4.473  -0.811  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.150  -2.160  -1.274  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.517  -1.660  -1.459  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.118  -0.529  -1.200  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.563   0.696  -0.590  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.284   1.107  -1.292  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.157   0.208  -0.935  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.959   0.948  -0.572  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.141   0.315  -0.200  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.155  -1.076  -0.207  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.053  -1.821  -0.564  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.097  -3.190  -0.558  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.142  -1.159  -0.941  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.432  -1.694   0.173  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.748  -2.765  -0.355  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.245  -0.968   1.172  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.462   0.426   0.583  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.419   0.236  -0.537  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.171   0.559  -1.721  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.649  -0.327  -0.252  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.654  -0.566  -1.207  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.170   1.277   1.628  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.608   2.565   1.005  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.117   2.490   0.920  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.468   1.376   1.808  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.581   1.147   2.363  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.363   0.574   1.959  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.259   1.007   0.164  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.562   1.831  -0.858  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.571   2.105  -2.214  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.898   1.414  -0.365  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.075   1.567  -1.044  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.291   1.154  -0.538  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.540   1.357  -1.342  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.317   0.566   0.697  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.128   0.393   1.423  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.179  -0.198   2.652  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.928   0.812   0.899  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.670   0.667   1.609  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.675   0.700   2.851  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.373   0.479   0.875  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.477   1.379   1.449  0.00  0.00           O+0
HETATM   46  H   UNK     0      -1.055  -4.015   2.887  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.821  -5.111   1.460  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.467  -4.671   2.022  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.822  -2.588  -2.280  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.231  -2.380  -1.927  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.189  -0.468  -1.466  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.040   2.117  -0.908  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.471   1.183  -2.362  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.921   2.022  -0.576  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.858  -3.737  -0.295  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.245  -1.422   1.319  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.671  -0.864   2.098  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.327  -0.377  -2.248  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.553   0.063  -0.937  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.992  -1.620  -1.078  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.532   1.400   2.517  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.291   3.446   1.632  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.183   2.728  -0.007  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.524   3.461   1.321  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.452   2.327  -0.125  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.262   2.708  -0.234  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.302   3.055  -2.325  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.075   2.031  -2.025  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.915   2.365  -1.124  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.317   1.333  -2.439  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.261   0.554  -1.152  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.245   0.224   1.142  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.503  -0.429   3.319  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.023  -0.531   1.102  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.543   1.231   2.441  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16   49                                             
CONECT    6    5    7   50                                                  
CONECT    7    6    8   51                                                  
CONECT    8    7    9   32   44                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   16                                                  
CONECT   11   10   12   54                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   55                                                       
CONECT   16   14    5   10                                                  
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   56   57                                             
CONECT   20   19   21   25   31                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   58   59   60                                             
CONECT   25   20   26   30   61                                             
CONECT   26   25   27   62   63                                             
CONECT   27   26   28   64   65                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   25                                                       
CONECT   31   20   12                                                       
CONECT   32    8   33   34   66                                             
CONECT   33   32   67                                                       
CONECT   34   32   35   41                                                  
CONECT   35   34   36   68                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   69   70   71                                             
CONECT   38   36   39   72                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   73                                                       
CONECT   41   39   42   34                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45    8   74                                             
CONECT   45   44   75                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   15                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   35                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   40                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -1.4404   -4.2920    1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -3.1935    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -3.3154   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -4.4728   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.1600   -1.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5167   -1.6601   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.5294   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.6959   -0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2837    1.1074   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    0.2075   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.9478   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.3151   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.0762   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.8213   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -3.1899   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -1.1594   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -1.6940    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476   -2.7651   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -0.9682    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    0.4257    0.5825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4191    0.2361   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    0.5585   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -0.3268   -0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -0.5658   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    1.2770    1.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6079    2.5647    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    2.4900    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    1.3758    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809    1.1474    2.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    0.5742    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    1.0067    0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    1.8312   -0.8578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5715    2.1050   -2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977    1.4135   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    1.5665   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2908    1.1542   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5399    1.3568   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    0.5664    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.3926    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -0.1982    2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.8119    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.6666    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.6997    2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4787    0.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4771    1.3787    1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -4.0152    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -5.1112    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -4.6712    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -2.5884   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -2.3799   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -0.4681   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    2.1172   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    1.1825   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    2.0224   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -3.7369   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.4220    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.8641    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   -0.3767   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530    0.0630   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923   -1.6201   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    1.4002    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    3.4465    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    2.7277   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244    3.4605    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    2.3272   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.7085   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    3.0549   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    2.0308   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9153    2.3655   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3174    1.3332   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608    0.5539   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2450    0.2244    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -0.4289    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.5305    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.2309    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
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 20 21  1  6
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 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
  8 32  1  0
 32 33  1  0
 32 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
 16  5  1  0
 30 25  1  0
 41 34  1  0
 44  8  1  0
 16 10  1  0
 31 12  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  6
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 15 55  1  0
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 26 62  1  0
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 32 66  1  1
 33 67  1  0
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 37 69  1  0
 37 70  1  0
 37 71  1  0
 38 72  1  0
 40 73  1  0
 44 74  1  6
 45 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6',15'-Dimethyl (1S,2S,3R,6'r,15's)-1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0,]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₃

Average Mass

622.5790 Da

Monoisotopic Mass

622.16864 Da

IUPAC Name

6',15'-dimethyl (1S,2S,3R,6'R,15'S)-1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0^{3,8}]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

Traditional Name

6',15'-dimethyl (1S,2S,3R,6'R,15'S)-1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-[(2S)-5-oxooxolan-2-yl]-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0^{3,8}]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H]1C=C[C@]2(CC3=CC4=C(C(=O)C[C@@](O4)([C@@H]4CCC(=O)O4)C(=O)OC)C(O)=C13)[C@@H](O)C(=O)C1=C(O)C=C(C)C=C1[C@@H]2O

InChI Identifier

InChI=1S/C32H30O13/c1-13-8-16-23(17(33)9-13)26(37)28(39)31(27(16)38)7-6-15(29(40)42-2)22-14(11-31)10-19-24(25(22)36)18(34)12-32(45-19,30(41)43-3)20-4-5-21(35)44-20/h6-10,15,20,27-28,33,36,38-39H,4-5,11-12H2,1-3H3/t15-,20-,27-,28-,31+,32+/m0/s1

InChI Key

UZLHOYMSNLJUDW-ROCUUYBPSA-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
Cytospora	NPAtlas	29677644
Cytospora eugeniae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Tetralin
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Gamma butyrolactone
Vinylogous acid
Methyl ester
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.87	ALOGPS
logP	2.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	203.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.29 m³·mol⁻¹	ChemAxon
Polarizability	60.81 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	No	ChemAxon

External Links

NPAtlas ID

NPA023710

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sadorn K, Saepua S, Boonyuen N, Boonruangprapa T, Rachtawee P, Pittayakhajonwut P: Antimicrobial activity and cytotoxicity of xanthoquinodin analogs from the fungus Cytospora eugeniae BCC42696. Phytochemistry. 2018 Jul;151:99-109. doi: 10.1016/j.phytochem.2018.04.001. Epub 2018 Apr 24. [PubMed:29677644 ]

Showing NP-Card for Spiroxanthoquinodin A (NP0017953)

MOL for NP0017953 (Spiroxanthoquinodin A)

3D MOL for NP0017953 (Spiroxanthoquinodin A)

3D SDF for NP0017953 (Spiroxanthoquinodin A)

3D-SDF for NP0017953 (Spiroxanthoquinodin A)

PDB for NP0017953 (Spiroxanthoquinodin A)

3D PDB for NP0017953 (Spiroxanthoquinodin A)

SMILES for NP0017953 (Spiroxanthoquinodin A)

INCHI for NP0017953 (Spiroxanthoquinodin A)

Structure for NP0017953 (Spiroxanthoquinodin A)

3D Structure for NP0017953 (Spiroxanthoquinodin A)