NP-MRD: Showing NP-Card for Declovanillobiocin (NP0005330)

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Record Information

Version

1.0

Created at

2020-12-09 02:35:57 UTC

Updated at

2021-07-15 16:51:42 UTC

NP-MRD ID

NP0005330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Declovanillobiocin

Provided By

NPAtlas

Description

Declovanillobiocin belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Declovanillobiocin is found in Streptomyces. It was first documented in 2004 (PMID: 15152806). Based on a literature review very few articles have been published on Declovanillobiocin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

 77 81  0  0  0  0            999 V2000
   11.5946    1.1394    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   12.8699   -2.2618   -2.0061 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 25 35  1  0
 35 36  1  0
 15 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
  5 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 40  9  1  0
 38 12  1  0
 35 17  1  0
 34 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  6
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  6
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  1
 30 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 37 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
M  END


  Mrv1652307012118013D          

 77 81  0  0  0  0            999 V2000
   11.5946    1.1394    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    0.1994    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506   -0.5292    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305   -0.3690    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -1.0763   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -0.8478    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.1031    0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.6555   -0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -1.4055    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -0.5337   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    0.1213   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.3633   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.4865   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.6526   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -0.0116    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.1417    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.9409    0.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7285    1.6790    1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    2.5004    1.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3808    3.9116    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    2.6383    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.0152    0.4791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0523    2.3124    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    3.1549    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.5177    0.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6498   -0.0423   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562   -0.8815   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -1.1421    1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6489   -1.4588   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7788   -1.2942   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554   -2.0231   -2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3890   -2.6410   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5830   -3.5424   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6459   -2.2844   -0.5816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    0.0058    0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0597   -0.1971   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.8726    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -1.0434    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -1.8663    1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -2.0622    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -2.8462    1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9285   -1.9819   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2720   -2.1641   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663   -1.4486   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139   -1.5882   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0369    1.9802    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5207    1.5539    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333    0.6855    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    0.3549    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -2.4235   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    0.7655   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.0289   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.3575   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    1.5628   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    4.0590    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    4.1734    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    4.6508    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    1.6207    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    3.1546    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    3.1736    3.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.5448   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7627    3.3003    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739    2.6556   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    4.1625    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    0.1389    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092   -0.6701   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357   -2.1191   -3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2727   -3.2429   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0952   -3.5444   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2589   -4.5844   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448   -2.6239    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.9867    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.6256   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.4358    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -2.5776   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -2.8660   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -2.2618   -2.0061 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44  3  1  0  0  0  0
 40  9  1  0  0  0  0
 38 12  1  0  0  0  0
 35 17  1  0  0  0  0
 34 29  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  8 50  1  0  0  0  0
 11 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 17 54  1  6  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  6  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  1  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  1  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  0  0  0  0
 45 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)N([H])C1=C(O[H])C2=C([H])C([H])=C(O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C(N4[H])C([H])([H])[H])[C@@]3([H])O[H])C([H])=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N2O12/c1-14-6-10-18(32-14)28(38)44-25-24(36)30(45-31(2,3)26(25)41-5)42-16-8-9-17-20(13-16)43-29(39)22(23(17)35)33-27(37)15-7-11-19(34)21(12-15)40-4/h6-13,24-26,30,32,34-36H,1-5H3,(H,33,37)/t24-,25+,26-,30-/m1/s1

> <INCHI_KEY>
JURYCYSCKRZQLD-UHFFFAOYSA-N

> <FORMULA>
C31H32N2O12

> <MOLECULAR_WEIGHT>
624.599

> <EXACT_MASS>
624.195524478

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
65.26994021169223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-{[4-hydroxy-3-(4-hydroxy-3-methoxybenzamido)-2-oxo-2H-chromen-7-yl]oxy}-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.4513180430000006

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.923699860945515

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.326720438390663

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9153981805041407

> <JCHEM_POLAR_SURFACE_AREA>
195.09999999999997

> <JCHEM_REFRACTIVITY>
157.2032

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-{[4-hydroxy-3-(4-hydroxy-3-methoxybenzamido)-2-oxochromen-7-yl]oxy}-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   11.5946    1.1394    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    0.1994    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506   -0.5292    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305   -0.3690    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -1.0763   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -0.8478    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.1031    0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.6555   -0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -1.4055    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -0.5337   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    0.1213   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.3633   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.4865   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.6526   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -0.0116    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.1417    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.9409    0.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7285    1.6790    1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    2.5004    1.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3808    3.9116    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    2.6383    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.0152    0.4791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0523    2.3124    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    3.1549    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.5177    0.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6498   -0.0423   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562   -0.8815   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -1.1421    1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6489   -1.4588   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7788   -1.2942   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554   -2.0231   -2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3890   -2.6410   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5830   -3.5424   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6459   -2.2844   -0.5816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    0.0058    0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0597   -0.1971   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.8726    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -1.0434    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -1.8663    1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -2.0622    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -2.8462    1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9285   -1.9819   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2720   -2.1641   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663   -1.4486   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139   -1.5882   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0369    1.9802    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5207    1.5539    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333    0.6855    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    0.3549    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -2.4235   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    0.7655   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.0289   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.3575   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    1.5628   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    4.0590    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    4.1734    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    4.6508    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    1.6207    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    3.1546    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    3.1736    3.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.5448   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7627    3.3003    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739    2.6556   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    4.1625    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    0.1389    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092   -0.6701   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357   -2.1191   -3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2727   -3.2429   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0952   -3.5444   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2589   -4.5844   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448   -2.6239    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.9867    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.6256   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.4358    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -2.5776   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -2.8660   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -2.2618   -2.0061 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 25 35  1  0
 35 36  1  0
 15 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
  5 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 40  9  1  0
 38 12  1  0
 35 17  1  0
 34 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  8 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  6
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  6
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  1
 30 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 37 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  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      11.595   1.139   1.659  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.955   0.199   0.650  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.951  -0.529   0.009  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.630  -0.369   0.325  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.599  -1.076  -0.290  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.228  -0.848   0.102  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.985   0.103   0.914  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.180  -1.656  -0.399  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.824  -1.406   0.012  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.009  -0.534  -0.674  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.500   0.121  -1.763  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.701  -0.363  -0.211  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.829   0.487  -0.843  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.532   0.653  -0.383  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.056  -0.012   0.712  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.210   0.142   1.169  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.256   0.941   0.696  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.728   1.679   1.748  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.793   2.500   1.526  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.381   3.912   1.129  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.523   2.638   2.876  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.767   2.015   0.479  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.052   2.312   0.965  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.768   3.155   0.146  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.684   0.518   0.392  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.650  -0.042  -0.478  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.656  -0.882  -0.057  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.683  -1.142   1.181  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.649  -1.459  -0.946  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.779  -1.294  -2.305  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.855  -2.023  -2.750  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.389  -2.641  -1.642  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.583  -3.542  -1.652  0.00  0.00           C+0
HETATM   34  N   UNK     0      -8.646  -2.284  -0.582  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.305   0.006   0.117  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.060  -0.197  -1.239  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.945  -0.873   1.351  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.233  -1.043   0.901  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.067  -1.866   1.513  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.294  -2.062   1.125  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.104  -2.846   1.703  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.928  -1.982  -1.265  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.272  -2.164  -1.605  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.266  -1.449  -0.978  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.614  -1.588  -1.280  0.00  0.00           O+0
HETATM   46  H   UNK     0      11.037   1.980   1.177  0.00  0.00           H+0
HETATM   47  H   UNK     0      12.521   1.554   2.075  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.933   0.686   2.423  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.375   0.355   1.102  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.393  -2.424  -1.054  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.968   0.766  -2.298  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.149   1.029  -1.703  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.090   1.357  -0.962  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.904   1.563  -0.154  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.555   4.059   0.029  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.365   4.173   1.420  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.082   4.651   1.618  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.750   1.621   3.282  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.491   3.155   2.768  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.926   3.174   3.611  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.638   2.545  -0.468  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.763   3.300   0.655  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.974   2.656  -0.816  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.316   4.162   0.039  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.945   0.139   1.426  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.109  -0.670  -2.913  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.236  -2.119  -3.746  0.00  0.00           H+0
HETATM   68  H   UNK     0     -11.273  -3.243  -2.460  0.00  0.00           H+0
HETATM   69  H   UNK     0     -11.095  -3.544  -0.674  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.259  -4.584  -1.875  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.845  -2.624   0.402  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.176  -0.987   0.606  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.707   0.626  -1.625  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.645  -1.436   2.224  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.199  -2.578  -1.802  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.531  -2.866  -2.359  0.00  0.00           H+0
HETATM   77  H   UNK     0      12.870  -2.262  -2.006  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   50                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   51                                                       
CONECT   12   10   13   38                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35   54                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19   55   56   57                                             
CONECT   21   19   58   59   60                                             
CONECT   22   19   23   25   61                                             
CONECT   23   22   24                                                       
CONECT   24   23   62   63   64                                             
CONECT   25   22   26   35   65                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   66                                                  
CONECT   31   30   32   67                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   68   69   70                                             
CONECT   34   32   29   71                                                  
CONECT   35   25   36   17   72                                             
CONECT   36   35   73                                                       
CONECT   37   15   38   74                                                  
CONECT   38   37   39   12                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41    9                                                  
CONECT   41   40                                                            
CONECT   42    5   43   75                                                  
CONECT   43   42   44   76                                                  
CONECT   44   43   45    3                                                  
CONECT   45   44   77                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
CONECT   77   45                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   11.5946    1.1394    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    0.1994    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506   -0.5292    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305   -0.3690    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -1.0763   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282   -0.8478    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.1031    0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.6555   -0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -1.4055    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -0.5337   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    0.1213   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.3633   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.4865   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.6526   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -0.0116    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.1417    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.9409    0.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7285    1.6790    1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    2.5004    1.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3808    3.9116    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    2.6383    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.0152    0.4791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0523    2.3124    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    3.1549    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.5177    0.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6498   -0.0423   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562   -0.8815   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -1.1421    1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6489   -1.4588   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7788   -1.2942   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554   -2.0231   -2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3890   -2.6410   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5830   -3.5424   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6459   -2.2844   -0.5816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    0.0058    0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0597   -0.1971   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.8726    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -1.0434    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -1.8663    1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -2.0622    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -2.8462    1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9285   -1.9819   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2720   -2.1641   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663   -1.4486   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139   -1.5882   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0369    1.9802    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5207    1.5539    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333    0.6855    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    0.3549    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -2.4235   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    0.7655   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.0289   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.3575   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    1.5628   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    4.0590    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    4.1734    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    4.6508    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    1.6207    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    3.1546    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    3.1736    3.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.5448   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7627    3.3003    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739    2.6556   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    4.1625    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    0.1389    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092   -0.6701   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2357   -2.1191   -3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2727   -3.2429   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0952   -3.5444   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2589   -4.5844   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448   -2.6239    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.9867    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.6256   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -1.4358    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -2.5776   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -2.8660   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -2.2618   -2.0061 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
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 32 34  1  0
 25 35  1  0
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 15 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
  5 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 40  9  1  0
 38 12  1  0
 35 17  1  0
 34 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  8 50  1  0
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 33 68  1  0
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 37 74  1  0
 42 75  1  0
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 45 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-Hydroxy-N-(4-hydroxy-7-{[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-2-oxo-2H-chromen-3-yl)-3-methoxybenzene-1-carboximidate	Generator

Chemical Formula

C₃₁H₃₂N₂O₁₂

Average Mass

624.5990 Da

Monoisotopic Mass

624.19552 Da

IUPAC Name

(3R,4S,5R,6R)-5-hydroxy-6-{[4-hydroxy-3-(4-hydroxy-3-methoxybenzamido)-2-oxo-2H-chromen-7-yl]oxy}-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

Traditional Name

(3R,4S,5R,6R)-5-hydroxy-6-{[4-hydroxy-3-(4-hydroxy-3-methoxybenzamido)-2-oxochromen-7-yl]oxy}-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC1C(OC(=O)C2=CC=C(C)N2)C(O)C(OC2=CC3=C(C=C2)C(O)=C(NC(=O)C2=CC(OC)=C(O)C=C2)C(=O)O3)OC1(C)C

InChI Identifier

InChI=1S/C31H32N2O12/c1-14-6-10-18(32-14)28(38)44-25-24(36)30(45-31(2,3)26(25)41-5)42-16-8-9-17-20(13-16)43-29(39)22(23(17)35)33-27(37)15-7-11-19(34)21(12-15)40-4/h6-13,24-26,30,32,34-36H,1-5H3,(H,33,37)

InChI Key

JURYCYSCKRZQLD-UHFFFAOYSA-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	15152806

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-7-o-glycoside
Phenolic glycoside
4-hydroxycoumarin
Hydroxycoumarin
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Benzamide
Benzoic acid or derivatives
Anisole
Phenol ether
Phenoxy compound
Pyrrole-2-carboxylic acid or derivatives
Benzoyl
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Pyran
Substituted pyrrole
Vinylogous acid
Heteroaromatic compound
Pyrrole
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Monocarboxylic acid or derivatives
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Dialkyl ether
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	3.22	ALOGPS
logP	2.45	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.33	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	195.1 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.2 m³·mol⁻¹	ChemAxon
Polarizability	65.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017849

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76173558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freitag A, Galm U, Li SM, Heide L: New aminocoumarin antibiotics from a cloQ-defective mutant of the clorobiocin producer Streptomyces roseochromogenes DS12.976. J Antibiot (Tokyo). 2004 Mar;57(3):205-9. doi: 10.7164/antibiotics.57.205. [PubMed:15152806 ]

Showing NP-Card for Declovanillobiocin (NP0005330)

MOL for NP0005330 (Declovanillobiocin)

3D MOL for NP0005330 (Declovanillobiocin)

3D SDF for NP0005330 (Declovanillobiocin)

3D-SDF for NP0005330 (Declovanillobiocin)

PDB for NP0005330 (Declovanillobiocin)

3D PDB for NP0005330 (Declovanillobiocin)

SMILES for NP0005330 (Declovanillobiocin)

INCHI for NP0005330 (Declovanillobiocin)

Structure for NP0005330 (Declovanillobiocin)

3D Structure for NP0005330 (Declovanillobiocin)