NP-MRD: Showing NP-Card for Coumabiocin A (NP0009126)

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Record Information

Version

2.0

Created at

2020-12-09 06:34:18 UTC

Updated at

2021-07-15 17:02:23 UTC

NP-MRD ID

NP0009126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coumabiocin A

Provided By

NPAtlas

Description

Coumabiocin A is found in Streptomyces sp. L-4-4. Based on a literature review very few articles have been published on Coumabiocin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

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M  END

     RDKit          3D

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   -2.1288    3.1299   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    2.4120   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -2.2156    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -1.0724    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6626   -1.9280    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421    0.8102    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -0.8610    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -0.6021    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  1
 30 35  1  0
 19 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 11 42  1  0
 42 43  1  0
 43 44  1  1
 43 45  1  0
 43  3  1  0
 40 13  1  0
 39 16  1  0
 28 23  1  0
 35 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  1
  4 50  1  6
  7 51  1  0
  7 52  1  0
  9 53  1  6
 10 54  1  0
 11 55  1  6
 14 56  1  0
 15 57  1  0
 18 58  1  0
 20 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  1
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 41 73  1  0
 41 74  1  0
 41 75  1  0
 44 76  1  0
 44 77  1  0
 44 78  1  0
 45 79  1  0
 45 80  1  0
 45 81  1  0
M  END


  Mrv1652307012120313D          

 81 85  0  0  0  0            999 V2000
   -8.9325   -2.8855    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -2.1296    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850   -0.8004    0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8508    0.0248   -0.7877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5133    1.2531   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5940    1.5611   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2775    2.8084   -1.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9386    0.6939   -2.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    0.1502   -1.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2932    0.9327   -2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    0.7859    0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5023    0.0558    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.0572    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.1609    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.2259    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -0.1705    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.2508    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.4204    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    0.8352   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.9237   -0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.0082    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -1.1394    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.3132    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    1.6101    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    1.8207   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051    0.7961   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.5037   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -0.7251   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338   -1.3845   -0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1324   -0.4549    0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4876   -0.8595   -0.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4662    0.2155    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844   -0.9569   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8049   -2.0798    0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    0.7867   -0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    1.9868   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    3.0229   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.0180   -0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.9953   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.1404   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    2.4399   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    0.8882    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9530   -0.3514    1.5070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8936   -1.4159    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674   -0.2181    2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -3.9176    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7321   -2.4766   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2330   -2.8714    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0214   -0.6579    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323   -0.5756   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1301    2.9550   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9365    3.6351   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.8443   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    1.7984   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    1.8372   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -1.9913    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.1601    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -2.2749    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.8547   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    2.4505    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7461    2.8564   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -1.7387   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -1.5675   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720   -2.3058    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -0.4250    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7612    0.1370    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    1.2337    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3551    0.2370   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704   -0.3075   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2085   -2.0006   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4865   -0.6718   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8436   -2.8103   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.9546    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    3.1299   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    2.4120   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -2.2156    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -1.0724    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6626   -1.9280    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421    0.8102    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -0.8610    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -0.6021    3.6764 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  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  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 30 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 43  3  1  0  0  0  0
 40 13  1  0  0  0  0
 39 16  1  0  0  0  0
 28 23  1  0  0  0  0
 35 26  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
  3 49  1  1  0  0  0
  4 50  1  6  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  9 53  1  6  0  0  0
 10 54  1  0  0  0  0
 11 55  1  6  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  1  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 44 76  1  0  0  0  0
 44 77  1  0  0  0  0
 44 78  1  0  0  0  0
 45 79  1  0  0  0  0
 45 80  1  0  0  0  0
 45 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C(=O)C2=C([H])C([H])=C3O[C@@]([H])(C([H])([H])C3=C2[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=O)OC2=C(C(O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])[C@@]3([H])O[H])=C([H])C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36)/t19-,22+,24-,25+,28+/m0/s1

> <INCHI_KEY>
QABCYUIASODPGV-AMAVTPQFSA-N

> <FORMULA>
C31H36N2O12

> <MOLECULAR_WEIGHT>
628.631

> <EXACT_MASS>
628.226824607

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.31253189912032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-amido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.7878434800000007

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.301375759807772

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.465935206963414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1063762235523704

> <JCHEM_POLAR_SURFACE_AREA>
205.32999999999996

> <JCHEM_REFRACTIVITY>
156.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-amido]-8-methyl-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -8.9325   -2.8855    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -2.1296    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850   -0.8004    0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8508    0.0248   -0.7877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5133    1.2531   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5940    1.5611   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2775    2.8084   -1.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9386    0.6939   -2.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    0.1502   -1.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2932    0.9327   -2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    0.7859    0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5023    0.0558    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.0572    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.1609    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.2259    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -0.1705    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.2508    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.4204    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    0.8352   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.9237   -0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.0082    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -1.1394    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.3132    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    1.6101    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    1.8207   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051    0.7961   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.5037   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -0.7251   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338   -1.3845   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324   -0.4549    0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4876   -0.8595   -0.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4662    0.2155    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844   -0.9569   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8049   -2.0798    0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    0.7867   -0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    1.9868   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    3.0229   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.0180   -0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.9953   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.1404   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    2.4399   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    0.8882    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9530   -0.3514    1.5070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8936   -1.4159    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674   -0.2181    2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -3.9176    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7321   -2.4766   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2330   -2.8714    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0214   -0.6579    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323   -0.5756   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1301    2.9550   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9365    3.6351   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.8443   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    1.7984   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    1.8372   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -1.9913    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.1601    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -2.2749    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.8547   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    2.4505    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7461    2.8564   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -1.7387   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -1.5675   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720   -2.3058    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -0.4250    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7612    0.1370    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    1.2337    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3551    0.2370   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704   -0.3075   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2085   -2.0006   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4865   -0.6718   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8436   -2.8103   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.9546    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    3.1299   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    2.4120   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -2.2156    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -1.0724    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6626   -1.9280    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421    0.8102    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -0.8610    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415   -0.6021    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  1
 30 35  1  0
 19 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 11 42  1  0
 42 43  1  0
 43 44  1  1
 43 45  1  0
 43  3  1  0
 40 13  1  0
 39 16  1  0
 28 23  1  0
 35 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  1
  4 50  1  6
  7 51  1  0
  7 52  1  0
  9 53  1  6
 10 54  1  0
 11 55  1  6
 14 56  1  0
 15 57  1  0
 18 58  1  0
 20 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  1
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 41 73  1  0
 41 74  1  0
 41 75  1  0
 44 76  1  0
 44 77  1  0
 44 78  1  0
 45 79  1  0
 45 80  1  0
 45 81  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      -8.932  -2.886   0.355  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.775  -2.130   0.136  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.985  -0.800   0.480  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.851   0.025  -0.788  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.513   1.253  -0.693  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.594   1.561  -1.529  0.00  0.00           C+0
HETATM    7  N   UNK     0     -10.277   2.808  -1.443  0.00  0.00           N+0
HETATM    8  O   UNK     0      -9.939   0.694  -2.360  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.406   0.150  -1.135  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.293   0.933  -2.293  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.605   0.786   0.014  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.502   0.056   0.214  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.179   0.057   0.191  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.549  -1.161   0.552  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.184  -1.226   0.548  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.374  -0.171   0.211  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.026  -0.251   0.211  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.614  -1.420   0.556  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.781   0.835  -0.135  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.191   0.924  -0.172  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.120  -0.008   0.198  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.885  -1.139   0.649  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.575   0.313   0.067  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.016   1.610   0.056  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.394   1.821  -0.081  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.305   0.796  -0.202  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.851  -0.504  -0.190  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.505  -0.725  -0.057  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034  -1.385  -0.335  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.132  -0.455   0.195  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.488  -0.860  -0.279  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.466   0.216   0.143  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.484  -0.957  -1.788  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.805  -2.080   0.308  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.709   0.787  -0.348  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.032   1.987  -0.474  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.677   3.023  -0.802  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.265   2.018  -0.460  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.011   0.995  -0.134  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.403   1.140  -0.154  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.012   2.440  -0.541  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.447   0.888   1.148  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.953  -0.351   1.507  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.894  -1.416   1.662  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.667  -0.218   2.821  0.00  0.00           C+0
HETATM   46  H   UNK     0      -8.714  -3.918   0.070  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.732  -2.477  -0.293  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.233  -2.871   1.429  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.021  -0.658   0.844  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.332  -0.576  -1.592  0.00  0.00           H+0
HETATM   51  H   UNK     0     -11.130   2.955  -0.860  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.937   3.635  -1.976  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.008  -0.844  -1.405  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.743   1.798  -2.208  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.441   1.837  -0.287  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.179  -1.991   0.817  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.723  -2.160   0.825  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.239  -2.275   0.824  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.610   1.855  -0.558  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.341   2.450   0.155  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.746   2.856  -0.089  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.093  -1.739  -0.041  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.176  -1.567  -1.424  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.972  -2.306   0.267  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.020  -0.425   1.281  0.00  0.00           H+0
HETATM   66  H   UNK     0      12.761   0.137   1.201  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.996   1.234   0.038  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.355   0.237  -0.539  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.670  -0.308  -2.162  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.209  -2.001  -2.073  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.486  -0.672  -2.154  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.844  -2.810  -0.358  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.512   2.955   0.298  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.129   3.130  -0.774  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.563   2.412  -1.491  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.362  -2.216   2.308  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.010  -1.072   2.200  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.663  -1.928   0.707  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.942   0.810   3.067  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.585  -0.861   2.821  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.042  -0.602   3.676  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   43   49                                             
CONECT    4    3    5    9   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   51   52                                                  
CONECT    8    6                                                            
CONECT    9    4   10   11   53                                             
CONECT   10    9   54                                                       
CONECT   11    9   12   42   55                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15   56                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   58                                                       
CONECT   19   17   20   36                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   61                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23   62                                                  
CONECT   29   27   30   63   64                                             
CONECT   30   29   31   35   65                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   66   67   68                                             
CONECT   33   31   69   70   71                                             
CONECT   34   31   72                                                       
CONECT   35   30   26                                                       
CONECT   36   19   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   16                                                  
CONECT   40   39   41   13                                                  
CONECT   41   40   73   74   75                                             
CONECT   42   11   43                                                       
CONECT   43   42   44   45    3                                             
CONECT   44   43   76   77   78                                             
CONECT   45   43   79   80   81                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   41                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   44                                                            
CONECT   77   44                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   45                                                            
CONECT   81   45                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -8.9325   -2.8855    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -2.1296    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850   -0.8004    0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8508    0.0248   -0.7877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5133    1.2531   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5940    1.5611   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2775    2.8084   -1.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9386    0.6939   -2.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    0.1502   -1.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2932    0.9327   -2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    0.7859    0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5023    0.0558    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.0572    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.1609    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.2259    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -0.1705    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.2508    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.4204    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    0.8352   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.9237   -0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.0082    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -1.1394    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.3132    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3939    1.8207   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051    0.7961   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.5037   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -0.7251   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338   -1.3845   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324   -0.4549    0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4876   -0.8595   -0.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4662    0.2155    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844   -0.9569   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8049   -2.0798    0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    0.7867   -0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    1.9868   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    3.0229   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.0180   -0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.9953   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.1404   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    2.4399   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    0.8882    1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9530   -0.3514    1.5070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8936   -1.4159    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674   -0.2181    2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -3.9176    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7321   -2.4766   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2330   -2.8714    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0214   -0.6579    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323   -0.5756   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1301    2.9550   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9365    3.6351   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.8443   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    1.7984   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    1.8372   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -1.9913    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.1601    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -2.2749    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.8547   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7461    2.8564   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931   -1.7387   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764   -1.5675   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720   -2.3058    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -0.4250    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7612    0.1370    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    1.2337    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3551    0.2370   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704   -0.3075   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2085   -2.0006   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4865   -0.6718   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8436   -2.8103   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.9546    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    3.1299   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    2.4120   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -2.2156    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0415   -0.6021    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(4-Hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidate	Generator

Chemical Formula

C₃₁H₃₆N₂O₁₂

Average Mass

628.6310 Da

Monoisotopic Mass

628.22682 Da

IUPAC Name

(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-amido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

Traditional Name

(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-amido]-8-methyl-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC4=C(OC(C4)C(C)(C)O)C=C2)C(=O)O3)OC1(C)C

InChI Identifier

InChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36)/t19?,22-,24+,25-,28-/m1/s1

InChI Key

QABCYUIASODPGV-AMAVTPQFSA-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 sp. L-4-4	NPAtlas	20384319

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	2.33	ALOGPS
logP	1.79	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	5.47	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	205.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.81 m³·mol⁻¹	ChemAxon
Polarizability	66.31 Å³	ChemAxon
Number of Rings	5	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

NPA009205

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24671592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54734317

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Coumabiocin A (NP0009126)

MOL for NP0009126 (Coumabiocin A)

3D MOL for NP0009126 (Coumabiocin A)

3D SDF for NP0009126 (Coumabiocin A)

3D-SDF for NP0009126 (Coumabiocin A)

PDB for NP0009126 (Coumabiocin A)

3D PDB for NP0009126 (Coumabiocin A)

SMILES for NP0009126 (Coumabiocin A)

INCHI for NP0009126 (Coumabiocin A)

Structure for NP0009126 (Coumabiocin A)

3D Structure for NP0009126 (Coumabiocin A)