NP-MRD: Showing NP-Card for Acremoxanthone D (NP0010467)

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Record Information

Version

2.0

Created at

2021-01-05 19:58:41 UTC

Updated at

2021-07-15 17:06:11 UTC

NP-MRD ID

NP0010467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremoxanthone D

Provided By

NPAtlas

Description

Acremoxanthone D belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Acremoxanthone D is found in Unknown-fungus sp. Acremoxanthone D was first documented in 2012 (PMID: 22068158). Based on a literature review very few articles have been published on Acremoxanthone D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107383D          

 72 78  0  0  0  0            999 V2000
   -3.0546    1.2766   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4446    0.6645   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3726   -0.9085    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 72 78  0  0  0  0  0  0  0  0999 V2000
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  1 48  1  0
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 10 50  1  0
 11 51  1  0
 14 52  1  1
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  6
 33 65  1  0
 33 66  1  0
 33 67  1  0
 40 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  1  1
 46 72  1  0
M  END


  Mrv1652306242107383D          

 72 78  0  0  0  0            999 V2000
   -3.0546    1.2766   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    0.8225   -1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    0.5222   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    0.6645   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    0.0471    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2934    0.0121    1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -0.9085    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.1192    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -3.0435   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -4.2575   -0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -2.7793   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.5756    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.6726    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    0.6787    1.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1057    1.3902    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.8202   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.0643    0.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3806   -1.5268    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8319    0.3624    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.6187    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    1.0025    3.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.5064    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.7141    2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    1.0776    3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.5432    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    0.1797    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716   -0.0018    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.0186   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385    0.1494    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.0146   -0.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1818    1.1513   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.0055   -2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    2.1862   -3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.1597   -3.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.5129    2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.5030    3.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -2.3906    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -3.4963   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.3156    0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6775   -1.6260    1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608   -1.2540   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -2.0279   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3626   -0.1251    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718    0.8788    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    0.9835    1.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0219    2.2980    1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.7753   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    2.0388   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    0.4544   -3.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -4.9451   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -3.5306   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    1.2079    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    2.3260   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    1.0207   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -2.0802   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.0062    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.9997    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.2182    4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985    0.6992    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015   -1.0062   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    0.7770   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236    0.1047    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -0.3050   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.8988   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.9277   -4.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.0318   -3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    2.4686   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -2.5767    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3853   -0.1643   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.6814    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    0.5960    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    2.6267    2.2257 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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 15 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39  5  1  0  0  0  0
 45  5  1  0  0  0  0
 13  7  1  0  0  0  0
 35 14  1  0  0  0  0
 18 12  1  0  0  0  0
 29 22  1  0  0  0  0
 30 17  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 14 52  1  1  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 21 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 30 64  1  6  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 40 68  1  0  0  0  0
 43 69  1  0  0  0  0
 44 70  1  0  0  0  0
 45 71  1  1  0  0  0
 46 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C(=O)[C@]1(O[H])C(=O)C([H])=C([H])[C@]([H])(O[H])[C@]1(O3)C(=O)OC([H])([H])[H])[C@]1([H])C([H])=C([H])[C@@]3(C(=C(O[H])C4=C(O[H])C([H])=C(C([H])=C4[C@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C1=O)C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O13/c1-12-8-16-22(17(35)9-12)26(40)24-25(39)15-6-7-31(24,29(16)45-13(2)34)11-14-10-18(36)23-27(21(14)15)46-33(30(42)44-3)20(38)5-4-19(37)32(33,43)28(23)41/h4-10,15,20,29,35-36,38,40,43H,11H2,1-3H3/t15-,20-,29-,31-,32+,33-/m0/s1

> <INCHI_KEY>
FCWZMGVJCVLDHZ-GMZZAYRWSA-N

> <FORMULA>
C33H26O13

> <MOLECULAR_WEIGHT>
630.558

> <EXACT_MASS>
630.137340897

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
61.084952019501294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,8R,12S,13R,17S,27S)-27-(acetyloxy)-5,8,12,20,22-pentahydroxy-24-methyl-7,9,18-trioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3,5,10,15,19,21(26),22,24,28-nonaene-13-carboxylate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.2970902896666665

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.429072676618091

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.361624124255057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5988922803967753

> <JCHEM_POLAR_SURFACE_AREA>
214.18999999999997

> <JCHEM_REFRACTIVITY>
158.3438

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,8R,12S,13R,17S,27S)-27-(acetyloxy)-5,8,12,20,22-pentahydroxy-24-methyl-7,9,18-trioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3,5,10,15,19,21(26),22,24,28-nonaene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 78  0  0  0  0  0  0  0  0999 V2000
   -3.0546    1.2766   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    0.8225   -1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629    0.5222   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    0.6645   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    0.0471    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2934    0.0121    1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -0.9085    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.1192    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -3.0435   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -4.2575   -0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -2.7793   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.5756    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.6726    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    0.6787    1.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1057    1.3902    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.8202   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.0643    0.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3806   -1.5268    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.3624    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.6187    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    1.0025    3.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.5064    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.7141    2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    1.0776    3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.5432    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    0.1797    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716   -0.0018    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.0186   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385    0.1494    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.0146   -0.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1818    1.1513   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.0055   -2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    2.1862   -3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.1597   -3.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.5129    2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.5030    3.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -2.3906    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -3.4963   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.3156    0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6775   -1.6260    1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608   -1.2540   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -2.0279   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3626   -0.1251    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718    0.8788    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    0.9835    1.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0219    2.2980    1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.7753   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    2.0388   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    0.4544   -3.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -4.9451   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -3.5306   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    1.2079    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    2.3260   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    1.0207   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -2.0802   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.0062    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.9997    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.2182    4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985    0.6992    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015   -1.0062   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    0.7770   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236    0.1047    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -0.3050   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.8988   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.9277   -4.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.0318   -3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    2.4686   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -2.5767    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3853   -0.1643   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.6814    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    0.5960    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    2.6267    2.2257 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
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
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 13 14  1  0
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 17 16  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 19 35  1  0
 35 36  2  0
  8 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  2  0
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 39  5  1  0
 45  5  1  0
 13  7  1  0
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 29 22  1  0
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 33 66  1  0
 33 67  1  0
 40 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  1  1
 46 72  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      -3.055   1.277  -2.612  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.161   0.823  -1.273  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.463   0.522  -0.820  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.445   0.665  -1.597  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.609   0.047   0.568  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.293   0.012   1.138  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.373  -0.909   0.682  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.890  -2.119   0.203  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.967  -3.043  -0.255  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.467  -4.258  -0.737  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.619  -2.779  -0.236  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.099  -1.576   0.241  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.030  -0.673   0.690  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.661   0.679   1.229  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.106   1.390   0.013  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.918   0.820  -0.593  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.885  -0.064   0.150  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.381  -1.527   0.166  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.832   0.362   1.568  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.894   0.619   2.284  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.715   1.002   3.612  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.198   0.506   1.676  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.279   0.714   2.542  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.068   1.078   3.859  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.543   0.543   2.031  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.694   0.180   0.709  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.072  -0.002   0.175  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.635  -0.019  -0.125  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.338   0.149   0.366  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.191   0.015  -0.526  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.182   1.151  -1.411  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.265   1.006  -2.785  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.255   2.186  -3.691  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.349  -0.160  -3.245  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.497   0.513   2.137  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.327   0.503   3.366  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.323  -2.391   0.187  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.768  -3.496  -0.147  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.234  -1.316   0.577  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.678  -1.626   1.886  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.461  -1.254  -0.248  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.772  -2.028  -1.150  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.363  -0.125   0.095  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.872   0.879   0.814  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.494   0.984   1.313  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.022   2.298   1.305  0.00  0.00           O+0
HETATM   47  H   UNK     0      -3.992   1.775  -2.933  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.251   2.039  -2.653  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.833   0.454  -3.301  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.799  -4.945  -1.076  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.069  -3.531  -0.603  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.506   1.208   1.666  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.552   2.326  -0.322  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.054   1.021  -1.673  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.779  -2.080  -0.697  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.768  -2.006   1.092  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.729   2.000   3.806  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.862   1.218   4.451  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.399   0.699   2.686  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.201  -1.006  -0.272  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.273   0.777  -0.596  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.824   0.105   0.978  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.721  -0.305  -1.171  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.273  -0.899  -1.185  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.755   1.928  -4.668  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.713   3.032  -3.244  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.317   2.469  -3.852  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.590  -2.577   2.081  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.385  -0.164  -0.254  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.574   1.681   1.037  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.527   0.596   2.379  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.021   2.627   2.226  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   50                                                       
CONECT   11    9   12   51                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15   35   52                                             
CONECT   15   14   16   53                                                  
CONECT   16   15   17   54                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   17   12   55   56                                             
CONECT   19   17   20   35                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   57                                                       
CONECT   22   20   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   58                                                       
CONECT   25   23   26   59                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   60   61   62                                             
CONECT   28   26   29   63                                                  
CONECT   29   28   30   22                                                  
CONECT   30   29   31   17   64                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   65   66   67                                             
CONECT   34   32                                                            
CONECT   35   19   36   14                                                  
CONECT   36   35                                                            
CONECT   37    8   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41    5                                             
CONECT   40   39   68                                                       
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   69                                                  
CONECT   44   43   45   70                                                  
CONECT   45   44   46    5   71                                             
CONECT   46   45   72                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   40                                                            
CONECT   69   43                                                            
CONECT   70   44                                                            
CONECT   71   45                                                            
CONECT   72   46                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  156    0
END

RDKit          3D

72 78  0  0  0  0  0  0  0  0999 V2000
   -3.0546    1.2766   -2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    0.8225   -1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4446    0.6645   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    0.0471    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2934    0.0121    1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -0.9085    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.1192    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -3.0435   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -4.2575   -0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -2.7793   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.5756    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.6726    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    0.6787    1.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1057    1.3902    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.8202   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.0643    0.1497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3806   -1.5268    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.3624    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.6187    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    1.0025    3.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.5064    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.7141    2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    1.0776    3.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6938    0.1797    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6352   -0.0186   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1907    0.0146   -0.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1818    1.1513   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.0055   -2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    2.1862   -3.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.1597   -3.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3272    0.5030    3.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -2.3906    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -3.4963   -0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.3156    0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6775   -1.6260    1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608   -1.2540   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -2.0279   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3626   -0.1251    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718    0.8788    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    0.9835    1.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0219    2.2980    1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.7753   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    2.0388   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    0.4544   -3.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -4.9451   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -3.5306   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    1.2079    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0535    1.0207   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -2.0802   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -2.0062    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.9997    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.2182    4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985    0.6992    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015   -1.0062   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    0.7770   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236    0.1047    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -0.3050   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.8988   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.9277   -4.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.0318   -3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    2.4686   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -2.5767    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3853   -0.1643   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.6814    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    0.5960    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    2.6267    2.2257 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
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 16  1  0
 17 18  1  1
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 19 35  1  0
 35 36  2  0
  8 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 39  5  1  0
 45  5  1  0
 13  7  1  0
 35 14  1  0
 18 12  1  0
 29 22  1  0
 30 17  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  1
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  6
 33 65  1  0
 33 66  1  0
 33 67  1  0
 40 68  1  0
 43 69  1  0
 44 70  1  0
 45 71  1  1
 46 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,8R,12S,13R,17S,27S)-27-(acetyloxy)-5,8,12,20,22-pentahydroxy-24-methyl-7,9,18-trioxo-14-oxaheptacyclo[15.10.2.0,.0,.0,.0,.0,]nonacosa-3,5,10,15,19,21(26),22,24,28-nonaene-13-carboxylic acid	Generator

Chemical Formula

C₃₃H₂₆O₁₃

Average Mass

630.5580 Da

Monoisotopic Mass

630.13734 Da

IUPAC Name

methyl (1R,8R,12S,13R,17S,27S)-27-(acetyloxy)-5,8,12,20,22-pentahydroxy-24-methyl-7,9,18-trioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3,5,10,15,19,21(26),22,24,28-nonaene-13-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12OC3=C4[C@@H]5C=C[C@@]6(CC4=CC(O)=C3C(=O)[C@]1(O)C(=O)C=C[C@@H]2O)[C@@H](OC(C)=O)C1=C(C(O)=CC(C)=C1)C(O)=C6C5=O

InChI Identifier

InChI=1S/C33H26O13/c1-12-8-16-22(17(35)9-12)26(40)24-25(39)15-6-7-31(24,29(16)45-13(2)34)11-14-10-18(36)23-27(21(14)15)46-33(30(42)44-3)20(38)5-4-19(37)32(33,43)28(23)41/h4-10,15,20,29,35-36,38,40,43H,11H2,1-3H3/t15-,20-,29-,31-,32+,33-/m0/s1

InChI Key

FCWZMGVJCVLDHZ-GMZZAYRWSA-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
Unknown-fungus sp.	NPAtlas	22068158

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
1-naphthol
Naphthalene
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Cyclohexenone
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Vinylogous acid
Methyl ester
Tertiary alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Ether
Enol
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
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	1.99	ALOGPS
logP	2.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	158.34 m³·mol⁻¹	ChemAxon
Polarizability	61.08 Å³	ChemAxon
Number of Rings	7	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

NPA028592

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56950831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ayers S, Graf TN, Adcock AF, Kroll DJ, Shen Q, Swanson SM, Matthew S, Carcache de Blanco EJ, Wani MC, Darveaux BA, Pearce CJ, Oberlies NH: Cytotoxic xanthone-anthraquinone heterodimers from an unidentified fungus of the order Hypocreales (MSX 17022). J Antibiot (Tokyo). 2012 Jan;65(1):3-8. doi: 10.1038/ja.2011.95. Epub 2011 Nov 9. [PubMed:22068158 ]

Showing NP-Card for Acremoxanthone D (NP0010467)

MOL for NP0010467 (Acremoxanthone D)

3D MOL for NP0010467 (Acremoxanthone D)

3D SDF for NP0010467 (Acremoxanthone D)

3D-SDF for NP0010467 (Acremoxanthone D)

PDB for NP0010467 (Acremoxanthone D)

3D PDB for NP0010467 (Acremoxanthone D)

SMILES for NP0010467 (Acremoxanthone D)

INCHI for NP0010467 (Acremoxanthone D)

Structure for NP0010467 (Acremoxanthone D)

3D Structure for NP0010467 (Acremoxanthone D)