NP-MRD: Showing NP-Card for Xanthoquinodin A5 (NP0011702)

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Record Information

Version

2.0

Created at

2021-01-05 21:18:45 UTC

Updated at

2026-02-07 16:01:04 UTC

NP-MRD ID

NP0011702

Natural Product DOI

https://doi.org/10.57994/5645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xanthoquinodin A5

Provided By

NPAtlas

Description

Xanthoquinodin A5 is found in Chaetomium and Chaetomium elatum. Xanthoquinodin A5 was first documented in 2013 (PMID: 23586920). Based on a literature review very few articles have been published on Xanthoquinodin A5.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

 74 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
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 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 29 42  1  0
 42 43  2  0
 18 44  1  0
 44  9  1  0
 22 17  1  0
 42 24  1  0
 28 20  1  0
 39 32  1  0
 40 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  1
  8 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 19 59  1  0
 23 60  1  0
 24 61  1  1
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 31 66  1  0
 34 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  6
 41 74  1  0
M  END


  Mrv1652306242116583D          

 74 79  0  0  0  0            999 V2000
    9.5853    2.7079   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    3.1659   -1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062    2.2340   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    1.0482   -1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.6252   -1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8310    1.4940   -1.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9216    0.6920   -0.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.0684    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -0.3710    0.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0804   -1.4796   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.7476   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.2417   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -3.2766   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -0.9296    1.4416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8349   -0.3924    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.0258    3.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -0.3548    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.0502    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.0164   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -0.2261    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.5252    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.5967    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.9010    3.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -0.8136    2.7448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6764   -2.0256    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -1.9811    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -0.6628    0.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1847   -0.0994   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9006    0.1921    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    0.8031    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    1.5920    2.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167    0.6824    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2401    1.3618    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    2.1297    1.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    1.2391   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8099    0.4561   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7920    0.3459   -2.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989   -0.2031   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -0.0977   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503   -0.8511   -0.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8219   -2.2163   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    0.3124    2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    1.2698    3.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.1826   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5285   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    2.0586   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7648    2.0757   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    3.3034   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    3.1875   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.9096   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.9345   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    1.3926    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963    0.3151    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -3.8621   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -2.8410   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954   -3.9587   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -2.0328    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.7352    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.2563   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.9831    4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.9639    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -2.8809    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.9359    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.7431   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.9234   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    2.5929    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    2.6502    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0797    1.7793   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827   -0.6078   -3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450    1.2338   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    0.4309   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.8076   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -0.6172   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -2.6853   -1.5618 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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  2  0  0  0  0
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 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  2  0  0  0  0
 18 44  1  0  0  0  0
 44  9  1  0  0  0  0
 22 17  1  0  0  0  0
 42 24  1  0  0  0  0
 28 20  1  0  0  0  0
 39 32  1  0  0  0  0
 40 27  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
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  7 52  1  1  0  0  0
  8 53  1  0  0  0  0
 13 54  1  0  0  0  0
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 23 60  1  0  0  0  0
 24 61  1  1  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 28 64  1  0  0  0  0
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 31 66  1  0  0  0  0
 34 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  6  0  0  0
 41 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@@]4([H])C([H])=C([H])[C@@]3(C([H])([H])C3=C([H])C5=C(C(O[H])=C43)C(=O)C([H])([H])[C@](O5)(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(O[H])C2=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O12/c1-13-8-16-23(17(33)9-13)28(39)25-26(37)15-6-7-31(25,29(16)40)11-14-10-19-24(27(38)22(14)15)18(34)12-32(44-19,30(41)43-3)20(35)4-5-21(36)42-2/h6-10,15,20,29,33,35,38-40H,4-5,11-12H2,1-3H3/t15-,20-,29-,31-,32+/m0/s1

> <INCHI_KEY>
VVEOFCJJMHMGLW-JIDXXOHZSA-N

> <FORMULA>
C32H30O12

> <MOLECULAR_WEIGHT>
606.58

> <EXACT_MASS>
606.173726406

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.78946201212695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,7R,13S,23S)-11,16,18,23-tetrahydroxy-7-[(1S)-1-hydroxy-4-methoxy-4-oxobutyl]-20-methyl-9,14-dioxo-6-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{17,22}]pentacosa-3,5(10),11,15,17,19,21,24-octaene-7-carboxylate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.151995534333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.439795937107904

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4981400594109635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3610610036585697

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
154.57700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,7R,13S,23S)-11,16,18,23-tetrahydroxy-7-[(1S)-1-hydroxy-4-methoxy-4-oxobutyl]-20-methyl-9,14-dioxo-6-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{17,22}]pentacosa-3,5(10),11,15,17,19,21,24-octaene-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
    9.5853    2.7079   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    3.1659   -1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062    2.2340   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    1.0482   -1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.6252   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.4940   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    0.6920   -0.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.0684    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -0.3710    0.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0804   -1.4796   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.7476   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.2417   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -3.2766   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -0.9296    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -0.3924    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.0258    3.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -0.3548    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.0502    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.0164   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -0.2261    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.5252    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.5967    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.9010    3.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -0.8136    2.7448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6764   -2.0256    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -1.9811    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -0.6628    0.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1847   -0.0994   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0457    0.8031    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    1.5920    2.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167    0.6824    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2401    1.3618    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    2.1297    1.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    1.2391   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8099    0.4561   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7920    0.3459   -2.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989   -0.2031   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -0.0977   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503   -0.8511   -0.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8219   -2.2163   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    0.3124    2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    1.2698    3.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.1826   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5285   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    2.0586   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7648    2.0757   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    3.3034   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    3.1875   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.9096   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.9345   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    1.3926    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963    0.3151    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -3.8621   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -2.8410   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954   -3.9587   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -2.0328    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.7352    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.2563   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.9831    4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.9639    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -2.8809    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.9359    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.7431   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.9234   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    2.5929    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    2.6502    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0797    1.7793   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827   -0.6078   -3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450    1.2338   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    0.4309   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.8076   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -0.6172   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -2.6853   -1.5618 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  6
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
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 17 18  2  0
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 20 21  1  0
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 22 23  1  0
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 24 25  1  0
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 27 28  1  6
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 32 33  2  0
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 33 35  1  0
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 36 38  1  0
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 39 40  1  0
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 29 42  1  0
 42 43  2  0
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 44  9  1  0
 22 17  1  0
 42 24  1  0
 28 20  1  0
 39 32  1  0
 40 27  1  0
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  5 48  1  0
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  6 50  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  6
 41 74  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       9.585   2.708  -1.186  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.248   3.166  -1.161  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.206   2.234  -1.329  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.554   1.048  -1.490  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.801   2.625  -1.315  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.831   1.494  -1.294  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.922   0.692  -0.062  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.099   0.068   0.240  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.828  -0.371   0.037  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.080  -1.480  -0.908  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.212  -1.748  -1.771  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.237  -2.242  -0.887  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.368  -3.277  -1.841  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.926  -0.930   1.442  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.835  -0.392   2.309  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.988   0.026   3.471  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.498  -0.355   1.757  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.390  -0.050   0.408  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.146   0.016  -0.230  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.993  -0.226   0.501  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.873  -0.525   1.829  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.344  -0.597   2.478  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.448  -0.901   3.810  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.999  -0.814   2.745  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.676  -2.026   2.166  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.112  -1.981   0.889  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.448  -0.663   0.280  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.185  -0.099  -0.386  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.901   0.192   1.410  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.046   0.803   1.470  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.379   1.592   2.579  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.017   0.682   0.394  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.240   1.362   0.448  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.497   2.130   1.569  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.131   1.239  -0.609  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.810   0.456  -1.697  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.792   0.346  -2.819  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.599  -0.203  -1.725  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.692  -0.098  -0.683  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.450  -0.851  -0.795  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.822  -2.216  -0.899  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.977   0.312   2.530  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.925   1.270   3.328  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.566   0.183  -0.261  0.00  0.00           O+0
HETATM   45  H   UNK     0      10.303   3.529  -1.233  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.816   2.059  -0.309  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.765   2.076  -2.094  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.557   3.303  -0.448  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.627   3.188  -2.277  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.003   0.910  -2.231  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.793   1.935  -1.342  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.697   1.393   0.800  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.496   0.315   1.110  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.408  -3.862  -1.797  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.406  -2.841  -2.874  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.195  -3.959  -1.645  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.780  -2.033   1.383  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.922  -0.735   1.869  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.103   0.256  -1.282  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.295  -0.983   4.291  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.732  -0.964   3.783  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.783  -2.881   2.804  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.189  -2.936   0.388  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.998  -0.743  -1.269  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.341   0.923  -0.736  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.377   2.593   2.451  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.354   2.650   1.686  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.080   1.779  -0.543  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.683  -0.608  -3.373  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.645   1.234  -3.469  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.829   0.431  -2.391  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.399  -0.808  -2.610  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.035  -0.617  -1.823  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.272  -2.685  -1.562  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8    9   52                                             
CONECT    8    7   53                                                       
CONECT    9    7   10   14   44                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   54   55   56                                             
CONECT   14    9   15   57   58                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   44                                                  
CONECT   19   18   20   59                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22   60                                                       
CONECT   24   21   25   42   61                                             
CONECT   25   24   26   62                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   29   40                                             
CONECT   28   27   20   64   65                                             
CONECT   29   27   30   42                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   66                                                       
CONECT   32   30   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   67                                                       
CONECT   35   33   36   68                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   69   70   71                                             
CONECT   38   36   39   72                                                  
CONECT   39   38   40   32                                                  
CONECT   40   39   41   27   73                                             
CONECT   41   40   74                                                       
CONECT   42   29   43   24                                                  
CONECT   43   42                                                            
CONECT   44   18    9                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   19                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   31                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END

RDKit          3D

74 79  0  0  0  0  0  0  0  0999 V2000
    9.5853    2.7079   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2485    3.1659   -1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062    2.2340   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    1.0482   -1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.6252   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.4940   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    0.6920   -0.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.0684    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -0.3710    0.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0804   -1.4796   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.7476   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3676   -3.2766   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -0.9296    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -0.3924    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1847   -0.0994   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8099    0.4561   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7920    0.3459   -2.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989   -0.2031   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -0.0977   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503   -0.8511   -0.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8219   -2.2163   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    0.3124    2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    1.2698    3.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.1826   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5285   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    2.0586   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7648    2.0757   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    3.3034   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    3.1875   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.9096   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.9345   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    1.3926    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4963    0.3151    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -3.8621   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057   -2.8410   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954   -3.9587   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -2.0328    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.7352    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.2563   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.9831    4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.9639    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -2.8809    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.9359    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.7431   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.9234   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    2.5929    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    2.6502    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0797    1.7793   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827   -0.6078   -3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450    1.2338   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    0.4309   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.8076   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -0.6172   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -2.6853   -1.5618 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  6
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 27 26  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 29 42  1  0
 42 43  2  0
 18 44  1  0
 44  9  1  0
 22 17  1  0
 42 24  1  0
 28 20  1  0
 39 32  1  0
 40 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  1
  8 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 19 59  1  0
 23 60  1  0
 24 61  1  1
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 31 66  1  0
 34 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  6
 41 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,7R,13S,23S)-11,16,18,23-tetrahydroxy-7-[(1S)-1-hydroxy-4-methoxy-4-oxobutyl]-20-methyl-9,14-dioxo-6-oxahexacyclo[11.10.2.0,.0,.0,.0,]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₂

Average Mass

606.5800 Da

Monoisotopic Mass

606.17373 Da

IUPAC Name

methyl (1R,7R,13S,23S)-11,16,18,23-tetrahydroxy-7-[(1S)-1-hydroxy-4-methoxy-4-oxobutyl]-20-methyl-9,14-dioxo-6-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{17,22}]pentacosa-3,5(10),11,15,17,19,21,24-octaene-7-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@H](O)[C@]1(CC(=O)C2=C(O1)C=C1C[C@@]34C=C[C@H](C(=O)C3=C(O)C3=C(O)C=C(C)C=C3[C@@H]4O)C1=C2O)C(=O)OC

InChI Identifier

InChI=1S/C32H30O12/c1-13-8-16-23(17(33)9-13)28(39)25-26(37)15-6-7-31(25,29(16)40)11-14-10-19-24(27(38)22(14)15)18(34)12-32(44-19,30(41)43-3)20(35)4-5-21(36)42-2/h6-10,15,20,29,33,35,38-40H,4-5,11-12H2,1-3H3/t15-,20-,29-,31-,32+/m0/s1

InChI Key

VVEOFCJJMHMGLW-JIDXXOHZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Chloroform-d, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Chloroform-d, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-07	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Chaetomium	NPAtlas	23586920
Chaetomium elatum	LOTUS Database	35616633
Chaetomium elatum (No. 63-10-3-1)		Not Available

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	2.14	ALOGPS
logP	2.15	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.5	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.58 m³·mol⁻¹	ChemAxon
Polarizability	61.79 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015307

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29417627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen GD, Chen Y, Gao H, Shen LQ, Wu Y, Li XX, Li Y, Guo LD, Cen YZ, Yao XS: Xanthoquinodins from the endolichenic fungal strain Chaetomium elatum. J Nat Prod. 2013 Apr 26;76(4):702-9. doi: 10.1021/np400041y. Epub 2013 Apr 15. [PubMed:23586920 ]
DOI: 10.1021/np400041y
PMID: 23586920

Showing NP-Card for Xanthoquinodin A5 (NP0011702)

MOL for NP0011702 (Xanthoquinodin A5)

3D MOL for NP0011702 (Xanthoquinodin A5)

3D SDF for NP0011702 (Xanthoquinodin A5)

3D-SDF for NP0011702 (Xanthoquinodin A5)

PDB for NP0011702 (Xanthoquinodin A5)

3D PDB for NP0011702 (Xanthoquinodin A5)

SMILES for NP0011702 (Xanthoquinodin A5)

INCHI for NP0011702 (Xanthoquinodin A5)

Structure for NP0011702 (Xanthoquinodin A5)

3D Structure for NP0011702 (Xanthoquinodin A5)