NP-MRD: Showing NP-Card for Simocyclinone D4 (NP0004169)

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Record Information

Version

2.0

Created at

2020-12-09 01:39:56 UTC

Updated at

2021-07-15 16:48:26 UTC

NP-MRD ID

NP0004169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Simocyclinone D4

Provided By

NPAtlas

Description

Simocyclinone D4 is found in Streptomyces. Based on a literature review very few articles have been published on (2E,4E,6E,8E)-10-{[(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]Nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl]oxy}-N-(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)-10-oxodeca-2,4,6,8-tetraenimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

108115  0  0  0  0            999 V2000
    4.2420    0.0430    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.2831    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.4272    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.7249    1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.2972    1.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4663   -1.1764    1.7834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4659   -0.8012    3.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.4478    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.5288    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7195   -0.3634    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    0.1819    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    0.1624    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -0.4203    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9826   -0.9669    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.9422   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -1.5287   -1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450   -1.4236   -0.8987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8734   -2.7842   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3716   -0.9942   -0.6297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0195   -2.1215    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -0.8634    0.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8660   -0.5485    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -0.3610    2.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2032   -0.1980    0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9829    1.1495    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9812   -0.7479    1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6880   -0.5763    3.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2047   -1.5624    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9649   -1.2689    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1810   -1.9793    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4611   -0.1105   -0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0245   -0.4378   -0.4407 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9924   -1.8289   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3546    0.3201   -1.5236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0544   -0.4167   -1.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1713   -1.2709   -2.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    0.7511    0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1022    0.0538   -0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4105    0.9623   -1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.2418   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.8080   -2.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    2.1040   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    2.1313   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    2.8434   -3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    2.4486   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    2.9193   -2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    2.2745   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    2.5410   -2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076    1.7416   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622    1.8348   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2170    2.7088   -1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1690    0.8258   -0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4908    0.5131   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341    0.2715    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801    0.4695    1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0999   -0.1547    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4829   -0.4173    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7372   -0.8518    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6454   -1.0291    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9122   -1.4689    2.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3109   -0.7822    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0156   -0.3393    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6715   -0.1059   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4810    0.3020   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1976    0.5135   -2.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    0.6724    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -0.9860    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.5570    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    0.7233    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -2.2015    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -1.5481    3.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    0.2431    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -0.9606    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.9869   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    0.6609    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091    0.5866    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.9394   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -0.9888   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231   -3.1687   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3947    1.5258    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4622   -2.3743    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8833   -2.1706    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9822   -2.9957   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7742   -1.4416   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961    0.7987    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0589    0.0075   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0508   -2.0039   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9684    0.2758   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1958    1.3478   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3599    0.4244   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9099   -0.7848   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    1.4589   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    1.0531    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -0.7916   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    2.6772   -3.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    1.4687   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    3.5933   -3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    1.6632   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    3.7211   -3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    1.4434   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    3.3320   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    0.9553   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    0.1206   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402    0.7853    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429   -0.2707    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0024   -1.0484    3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0421   -2.4905    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0401   -0.9295   -0.1818 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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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M  END

     RDKit          3D

108115  0  0  0  0  0  0  0  0999 V2000
    4.2420    0.0430    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.2831    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.4272    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.7249    1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.2972    1.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4663   -1.1764    1.7834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4659   -0.8012    3.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.4478    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7195   -0.3634    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    0.1819    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0195   -2.1215    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -0.8634    0.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8660   -0.5485    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -0.3610    2.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2032   -0.1980    0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9829    1.1495    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9812   -0.7479    1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6880   -0.5763    3.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2047   -1.5624    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9649   -1.2689    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1810   -1.9793    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117503D          

108115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(O[H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@]3([H])C([H])([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C3=C([H])C([H])=C4C(=O)[C@]56O[C@@]5([C@]([H])(O[H])C4=C3O[H])[C@@]([H])(O[H])C([H])([H])[C@]3(O[H])C([H])([H])C(=C([H])C(=O)[C@@]63O[H])C([H])([H])[H])C(=O)OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52)/b6-4+,7-5+,10-8+,11-9+/t22-,29-,30-,32+,39-,41-,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
BYRCKZGAZLSMGB-BAPBEFBESA-N

> <FORMULA>
C46H43NO18

> <MOLECULAR_WEIGHT>
897.839

> <EXACT_MASS>
897.248013549

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
93.18232045247615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1R,2S,7R,9S,10R,11R)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
0.8877156956666674

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.887058494043399

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.714399176759341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.37392520751325

> <JCHEM_POLAR_SURFACE_AREA>
305.51

> <JCHEM_REFRACTIVITY>
227.48000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1R,2S,7R,9S,10R,11R)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108115  0  0  0  0  0  0  0  0999 V2000
    4.2420    0.0430    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5167   -0.2972    1.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4663   -1.1764    1.7834 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1788    0.1819    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    0.1624    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6503   -0.9422   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4611   -0.1105   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4105    0.9623   -1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.2418   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.8080   -2.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    2.1040   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    2.1313   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    2.8434   -3.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    2.4486   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    2.9193   -2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124    2.2745   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    2.5410   -2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076    1.7416   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622    1.8348   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2170    2.7088   -1.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1690    0.8258   -0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4908    0.5131   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341    0.2715    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801    0.4695    1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0999   -0.1547    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4829   -0.4173    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7372   -0.8518    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6454   -1.0291    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9122   -1.4689    2.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3109   -0.7822    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0156   -0.3393    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6715   -0.1059   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4810    0.3020   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1976    0.5135   -2.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5517   -0.9860    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.5570    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9099   -0.7848   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    1.4589   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    1.0531    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -0.7916   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    2.6772   -3.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    1.4687   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    3.5933   -3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    1.6632   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    3.7211   -3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    1.4434   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    3.3320   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    0.9553   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    0.1206   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402    0.7853    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429   -0.2707    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0024   -1.0484    3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0421   -2.4905    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0401   -0.9295   -0.1818 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
  9 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 38  5  1  0
 64 53  1  0
 15 10  1  0
 21 19  1  0
 32 24  1  0
 62 56  1  0
 22 13  1  0
 35 19  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  5 69  1  1
  6 70  1  1
  7 71  1  0
  7 72  1  0
  7 73  1  0
  9 74  1  6
 11 75  1  0
 12 76  1  0
 16 77  1  0
 17 78  1  6
 18 79  1  0
 25 80  1  0
 28 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  6
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  6
 42 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 52103  1  0
 55104  1  0
 57105  1  0
 58106  1  0
 60107  1  0
 61108  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.242   0.043   1.634  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.776   0.283   1.494  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.375   1.427   1.772  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.863  -0.725   1.068  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.517  -0.297   1.049  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.466  -1.176   1.783  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.466  -0.801   3.256  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.663  -1.448   1.239  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.311  -0.529   0.381  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.720  -0.363   0.704  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.179   0.182   1.858  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.538   0.162   2.191  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.436  -0.420   1.319  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.983  -0.967   0.141  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.650  -0.942  -0.155  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.250  -1.529  -1.365  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.945  -1.424  -0.899  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.873  -2.784  -1.041  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.372  -0.994  -0.630  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.020  -2.122   0.066  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.842  -0.863   0.645  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.866  -0.549   1.664  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.117  -0.361   2.894  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.203  -0.198   0.818  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.983   1.149   1.036  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.981  -0.748   1.946  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.688  -0.576   3.163  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.205  -1.562   1.692  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.965  -1.269   0.657  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.181  -1.979   0.300  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.461  -0.111  -0.169  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.024  -0.438  -0.441  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.992  -1.829  -0.679  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.355   0.320  -1.524  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.054  -0.417  -1.806  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.171  -1.271  -2.887  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.481   0.751   0.369  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.102   0.054  -0.218  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.411   0.962  -1.116  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.142   1.242  -2.382  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.872   0.808  -2.920  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.112   2.104  -3.133  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.349   2.131  -2.679  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.511   2.843  -3.165  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.628   2.449  -2.539  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.957   2.919  -2.767  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.912   2.275  -2.101  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.314   2.541  -2.163  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.108   1.742  -1.458  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.562   1.835  -1.397  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.217   2.709  -1.970  0.00  0.00           O+0
HETATM   52  N   UNK     0      11.169   0.826  -0.633  0.00  0.00           N+0
HETATM   53  C   UNK     0      12.491   0.513  -0.342  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.834   0.272   1.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.880   0.470   1.971  0.00  0.00           O+0
HETATM   56  C   UNK     0      14.100  -0.155   1.323  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.483  -0.417   2.618  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.737  -0.852   2.949  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.645  -1.029   1.903  0.00  0.00           C+0
HETATM   60  O   UNK     0      17.912  -1.469   2.235  0.00  0.00           O+0
HETATM   61  C   UNK     0      16.311  -0.782   0.603  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.016  -0.339   0.327  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.672  -0.106  -0.894  0.00  0.00           O+0
HETATM   64  C   UNK     0      13.481   0.302  -1.266  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.198   0.514  -2.467  0.00  0.00           O+0
HETATM   66  H   UNK     0       4.774   0.672   0.866  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.552  -0.986   1.671  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.512   0.557   2.616  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.472   0.723   1.640  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.085  -2.201   1.806  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.020  -1.548   3.834  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.663   0.243   3.461  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.613  -0.961   3.575  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.212  -0.987  -0.621  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.510   0.661   2.581  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.909   0.587   3.102  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.879  -1.939  -2.001  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.640  -0.989  -1.887  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.323  -3.169  -0.317  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.395   1.526   1.831  0.00  0.00           H+0
HETATM   81  H   UNK     0     -12.462  -2.374   2.330  0.00  0.00           H+0
HETATM   82  H   UNK     0     -14.883  -2.171   1.137  0.00  0.00           H+0
HETATM   83  H   UNK     0     -13.982  -2.996  -0.143  0.00  0.00           H+0
HETATM   84  H   UNK     0     -14.774  -1.442  -0.483  0.00  0.00           H+0
HETATM   85  H   UNK     0     -12.596   0.799   0.482  0.00  0.00           H+0
HETATM   86  H   UNK     0     -13.059   0.008  -1.101  0.00  0.00           H+0
HETATM   87  H   UNK     0     -11.051  -2.004  -1.664  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.968   0.276  -2.461  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.196   1.348  -1.191  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.360   0.424  -2.162  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.910  -0.785  -3.725  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.771   1.459  -0.394  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.208   1.053   1.348  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.569  -0.792  -0.769  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.859   2.677  -3.949  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.451   1.469  -1.769  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.554   3.593  -3.903  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.514   1.663  -1.743  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.235   3.721  -3.401  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.601   1.443  -1.435  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.744   3.332  -2.732  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.620   0.955  -0.881  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.479   0.121  -0.140  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.940   0.785   1.762  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.743  -0.271   3.408  0.00  0.00           H+0
HETATM  106  H   UNK     0      16.002  -1.048   3.969  0.00  0.00           H+0
HETATM  107  H   UNK     0      18.042  -2.490   2.250  0.00  0.00           H+0
HETATM  108  H   UNK     0      17.040  -0.930  -0.182  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38   69                                             
CONECT    6    5    7    8   70                                             
CONECT    7    6   71   72   73                                             
CONECT    8    6    9                                                       
CONECT    9    8   10   37   74                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   75                                                  
CONECT   12   11   13   76                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   77                                                       
CONECT   17   14   18   19   78                                             
CONECT   18   17   79                                                       
CONECT   19   17   20   21   35                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   19                                             
CONECT   22   21   23   13                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26   32                                             
CONECT   25   24   80                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   81                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   82   83   84                                             
CONECT   31   29   32   85   86                                             
CONECT   32   31   33   34   24                                             
CONECT   33   32   87                                                       
CONECT   34   32   35   88   89                                             
CONECT   35   34   36   19   90                                             
CONECT   36   35   91                                                       
CONECT   37    9   38   92   93                                             
CONECT   38   37   39    5   94                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   95                                                  
CONECT   43   42   44   96                                                  
CONECT   44   43   45   97                                                  
CONECT   45   44   46   98                                                  
CONECT   46   45   47   99                                                  
CONECT   47   46   48  100                                                  
CONECT   48   47   49  101                                                  
CONECT   49   48   50  102                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  103                                                  
CONECT   53   52   54   64                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  104                                                       
CONECT   56   54   57   62                                                  
CONECT   57   56   58  105                                                  
CONECT   58   57   59  106                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59  107                                                       
CONECT   61   59   62  108                                                  
CONECT   62   61   63   56                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   53                                                  
CONECT   65   64                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    9                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   25                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   52                                                            
CONECT  104   55                                                            
CONECT  105   57                                                            
CONECT  106   58                                                            
CONECT  107   60                                                            
CONECT  108   61                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  230    0
END

RDKit          3D

108115  0  0  0  0  0  0  0  0999 V2000
    4.2420    0.0430    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.2831    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.4272    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.7249    1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.2972    1.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4663   -1.1764    1.7834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4659   -0.8012    3.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.4478    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.5288    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7195   -0.3634    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0401   -0.9295   -0.1818 H   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
(2E,4E,6E,8E)-10-{[(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0,.0,.0,]nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl]oxy}-N-(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)-10-oxodeca-2,4,6,8-tetraenimidate	Generator

Chemical Formula

C₄₆H₄₃NO₁₈

Average Mass

897.8390 Da

Monoisotopic Mass

897.24801 Da

IUPAC Name

(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1R,2S,7R,9S,10R,11R)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=C\C(=O)NC2=C(O)C3=C(OC2=O)C=C(O)C=C3)[C@@H]1OC(C)=O)C1=C(O)C2=C(C=C1)C(=O)C13OC1(C(O)CC1(O)CC(C)=CC(=O)C31O)C2O

InChI Identifier

InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52)/b6-4+,7-5+,10-8+,11-9+/t22-,29-,30-,32?,39-,41?,43?,44?,45?,46?/m1/s1

InChI Key

BYRCKZGAZLSMGB-BAPBEFBESA-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	NPAtlas	12014446

Species Where Detected

Species Name	Source	Reference
Streptomyces antibioticus Tu 6040	KNApSAcK Database	22123792

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	2.73	ALOGPS
logP	0.89	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.71	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	305.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	227.48 m³·mol⁻¹	ChemAxon
Polarizability	93.18 Å³	ChemAxon
Number of Rings	8	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

NPA015762

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54682168

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Simocyclinone D4 (NP0004169)

MOL for NP0004169 (Simocyclinone D4)

3D MOL for NP0004169 (Simocyclinone D4)

3D SDF for NP0004169 (Simocyclinone D4)

3D-SDF for NP0004169 (Simocyclinone D4)

PDB for NP0004169 (Simocyclinone D4)

3D PDB for NP0004169 (Simocyclinone D4)

SMILES for NP0004169 (Simocyclinone D4)

INCHI for NP0004169 (Simocyclinone D4)

Structure for NP0004169 (Simocyclinone D4)

3D Structure for NP0004169 (Simocyclinone D4)