NP-MRD: Showing NP-Card for Julichrome-Q2,3 (NP0021748)

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Record Information

Version

2.0

Created at

2021-01-06 07:01:16 UTC

Updated at

2021-07-15 17:37:10 UTC

NP-MRD ID

NP0021748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Julichrome-Q2,3

Provided By

NPAtlas

Description

Julichrome-Q2,3 is found in Streptomyces shiodaensis. Based on a literature review very few articles have been published on Julichrome-Q2,3.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

 86 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.9468   -3.0670   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -3.3424   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -3.1395    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -3.1956    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    0.8621   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.1836   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -1.1451   -3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578   -0.3378   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -2.0651   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.6874    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -0.5274    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -2.1227    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6636   -1.8303    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1443   -0.2199   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9505   -0.5918    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9795    1.2953   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    2.5391   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1225    2.7854   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4251    1.9004    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    3.1256    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.7200    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.6865    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  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
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  6
 32 31  1  6
 32 33  1  0
 33 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 35 42  1  0
 42 43  1  0
 42 44  1  1
 42 45  1  0
 45 46  1  0
 46 47  2  0
 20 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 14  7  1  0
 50 17  1  0
 51 13  1  0
 26 21  1  0
 32 30  1  0
 33 24  1  0
 46 30  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  6 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 12 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 23 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 35 72  1  6
 36 73  1  6
 37 74  1  0
 37 75  1  0
 37 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 43 80  1  0
 43 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 45 85  1  0
 49 86  1  0
M  END


  Mrv1652307042108013D          

 86 92  0  0  0  0            999 V2000
   10.6445    0.8400   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    0.2833   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583   -0.0483   -2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    0.0962   -0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000   -0.4347    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3868   -1.7000    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178    0.5231    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    1.7643    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3043    2.0186    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166    2.7285    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    2.5302    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    3.5227    2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.3089    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    0.2660    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -0.9589    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.9042   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -1.1478    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.3200   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -2.4285   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -1.4418    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.5577    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.4517    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -2.4995    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -1.6146   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -0.7071   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -0.6759   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.2152   -1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    0.2370   -1.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6648   -0.2866   -3.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.5088   -1.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1411   -0.2120   -2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.4663   -1.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5549   -1.6934   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988   -2.8190   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685   -0.1286   -0.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1011   -1.0784    0.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2673   -1.0767    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4614   -0.6901    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5120   -1.5128    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8848   -1.0389    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1835   -2.5857   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    1.3053   -0.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4535    2.0119   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6406    1.3234    0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    2.0804    0.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7069    1.9108   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    2.8958   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.3179    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    0.7166    1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -0.1612    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    1.0671    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    1.9471    1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    1.8569   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    0.8604   -3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5584    0.2479   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -0.7686   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   -1.8342    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -1.7529    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -2.6476    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386    1.3754    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    3.0574    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    2.2267   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    3.6960    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    3.7139    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -3.0670   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -3.3424   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -3.1395    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -3.1956    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    0.8621   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.1836   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -1.1451   -3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578   -0.3378   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -2.0651   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.6874    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -0.5274    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -2.1227    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6636   -1.8303    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1443   -0.2199   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9505   -0.5918    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9795    1.2953   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7138    2.5391   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1225    2.7854   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4251    1.9004    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    3.1256    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.7200    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.6865    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  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
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  1  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 14  7  1  0  0  0  0
 50 17  1  0  0  0  0
 51 13  1  0  0  0  0
 26 21  1  0  0  0  0
 32 30  1  0  0  0  0
 33 24  1  0  0  0  0
 46 30  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  5 56  1  6  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 12 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 35 72  1  6  0  0  0
 36 73  1  6  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 49 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C2=C1C(=O)C1=C(O[H])C(=C([H])C([H])=C1C2=O)C1=C([H])C([H])=C2C(=O)[C@]34O[C@]3(C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]4([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C2=C1O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O14/c1-13-11-22(41)27-28(24(13)14(2)50-16(4)39)31(45)20-9-7-18(29(43)25(20)32(27)46)19-8-10-21-26(30(19)44)35(48)37-23(42)12-36(6,49)33(15(3)51-17(5)40)38(37,52-37)34(21)47/h7-11,14-15,33,35,41,43-44,48-49H,12H2,1-6H3/t14-,15+,33-,35+,36-,37+,38-/m0/s1

> <INCHI_KEY>
UAASTADBBAWQPM-SFHWINAFSA-N

> <FORMULA>
C38H34O14

> <MOLECULAR_WEIGHT>
714.676

> <EXACT_MASS>
714.194855775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.08197609605085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1R,2R,10R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.085305943

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.906485143111114

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.169092950891096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.061742294715957

> <JCHEM_POLAR_SURFACE_AREA>
234.55999999999995

> <JCHEM_REFRACTIVITY>
179.27830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1R,2R,10R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.645   0.840  -2.547  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.461   0.283  -1.909  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.458  -0.048  -2.640  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.368   0.096  -0.521  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.200  -0.435   0.012  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.387  -1.700   0.744  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.318   0.523   0.727  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.848   1.764   1.076  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.304   2.019   0.936  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.017   2.728   1.572  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.652   2.530   1.744  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.870   3.523   2.242  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.139   1.309   1.393  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.948   0.266   0.876  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.325  -0.959   0.425  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.985  -1.904  -0.048  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.856  -1.148   0.496  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.291  -2.320  -0.015  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.908  -2.429  -0.006  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.075  -1.442   0.482  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.386  -1.558   0.352  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.180  -2.452   0.972  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.550  -2.499   0.696  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.112  -1.615  -0.232  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.308  -0.707  -0.852  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.983  -0.676  -0.574  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.095   0.215  -1.176  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.911   0.237  -1.790  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.665  -0.287  -3.083  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.375   0.509  -1.584  0.00  0.00           C+0
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HETATM   32  C   UNK     0      -5.176  -0.466  -1.067  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.555  -1.693  -0.590  0.00  0.00           C+0
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HETATM   37  C   UNK     0      -6.267  -1.077   1.682  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.461  -0.690   0.661  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.512  -1.513   0.255  0.00  0.00           C+0
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HETATM   41  O   UNK     0      -9.184  -2.586  -0.288  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.789   1.305  -0.249  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.454   2.012  -1.407  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.641   1.323   0.863  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.507   2.080   0.017  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.707   1.911  -1.252  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.413   2.896  -1.871  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.683  -0.318   0.978  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.943   0.717   1.493  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.068  -0.161   0.990  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.700   1.067   1.441  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.932   1.947   1.895  0.00  0.00           O+0
HETATM   53  H   UNK     0      10.864   1.857  -2.150  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.483   0.860  -3.648  0.00  0.00           H+0
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HETATM   64  H   UNK     0       3.981   3.714   2.474  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.947  -3.067  -0.384  0.00  0.00           H+0
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HETATM   69  H   UNK     0      -0.434   0.862  -1.851  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.329   1.184  -1.765  0.00  0.00           H+0
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HETATM   75  H   UNK     0      -6.783  -0.527   2.500  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.169  -2.123   2.029  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.664  -1.830   0.386  0.00  0.00           H+0
HETATM   78  H   UNK     0     -11.144  -0.220  -0.191  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.950  -0.592   1.539  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.979   1.295  -2.051  0.00  0.00           H+0
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HETATM   82  H   UNK     0      -8.123   2.785  -0.975  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.425   1.900   0.636  0.00  0.00           H+0
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HETATM   85  H   UNK     0      -4.941   1.720   0.883  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.064   0.687   1.527  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   56                                             
CONECT    6    5   57   58   59                                             
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   60   61   62                                             
CONECT   10    8   11   63                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   64                                                       
CONECT   13   11   14   51                                                  
CONECT   14   13   15    7                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   50                                                  
CONECT   18   17   19   65                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   48                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   67                                                  
CONECT   23   22   24   68                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27   21                                                  
CONECT   27   26   69                                                       
CONECT   28   25   29   30   70                                             
CONECT   29   28   71                                                       
CONECT   30   28   31   32   46                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   35   30                                             
CONECT   33   32   34   24                                                  
CONECT   34   33                                                            
CONECT   35   32   36   42   72                                             
CONECT   36   35   37   38   73                                             
CONECT   37   36   74   75   76                                             
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   77   78   79                                             
CONECT   41   39                                                            
CONECT   42   35   43   44   45                                             
CONECT   43   42   80   81   82                                             
CONECT   44   42   83                                                       
CONECT   45   42   46   84   85                                             
CONECT   46   45   47   30                                                  
CONECT   47   46                                                            
CONECT   48   20   49   50                                                  
CONECT   49   48   86                                                       
CONECT   50   48   51   17                                                  
CONECT   51   50   52   13                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   43                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   45                                                            
CONECT   86   49                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  184    0
END

RDKit          3D

86 92  0  0  0  0  0  0  0  0999 V2000
   10.6445    0.8400   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R)-1-[(1R,2R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0,.0,]pentadeca-3(8),4,6-trien-11-yl]ethyl acetic acid	Generator

Chemical Formula

C₃₈H₃₄O₁₄

Average Mass

714.6760 Da

Monoisotopic Mass

714.19486 Da

IUPAC Name

(1R)-1-[(1R,2R,10R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

Traditional Name

(1R)-1-[(1R,2R,10R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](OC(C)=O)[C@@H]1C23O[C@@]2([C@H](O)C2=C(C=CC(=C2O)C2=C(O)C4=C(C=C2)C(=O)C2=C([C@H](C)OC(C)=O)C(C)=CC(O)=C2C4=O)C3=O)C(=O)C[C@]1(C)O

InChI Identifier

InChI=1S/C38H34O14/c1-13-11-22(41)27-28(24(13)14(2)50-16(4)39)31(45)20-9-7-18(29(43)25(20)32(27)46)19-8-10-21-26(30(19)44)35(48)37-23(42)12-36(6,49)33(15(3)51-17(5)40)38(37,52-37)34(21)47/h7-11,14-15,33,35,41,43-44,48-49H,12H2,1-6H3/t14-,15+,33-,35+,36-,37+,38?/m0/s1

InChI Key

UAASTADBBAWQPM-SFHWINAFSA-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
Streptomyces shiodaensis	NPAtlas	5802376

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	3.31	ALOGPS
logP	4.09	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.28 m³·mol⁻¹	ChemAxon
Polarizability	73.08 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA007017

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

139585074

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Julichrome-Q2,3 (NP0021748)

MOL for NP0021748 (Julichrome-Q2,3)

3D MOL for NP0021748 (Julichrome-Q2,3)

3D SDF for NP0021748 (Julichrome-Q2,3)

3D-SDF for NP0021748 (Julichrome-Q2,3)

PDB for NP0021748 (Julichrome-Q2,3)

3D PDB for NP0021748 (Julichrome-Q2,3)

SMILES for NP0021748 (Julichrome-Q2,3)

INCHI for NP0021748 (Julichrome-Q2,3)

Structure for NP0021748 (Julichrome-Q2,3)

3D Structure for NP0021748 (Julichrome-Q2,3)