NP-MRD: Showing NP-Card for Naquihexcin A (NP0015504)

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Record Information

Version

2.0

Created at

2021-01-06 00:40:58 UTC

Updated at

2021-07-15 17:20:09 UTC

NP-MRD ID

NP0015504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Naquihexcin A

Provided By

NPAtlas

Description

Naquihexcin A is found in Streptomyces sp. HDN-10-293. Naquihexcin A was first documented in 2016 (PMID: 27341525). Based on a literature review very few articles have been published on Naquihexcin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042107113D          

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 56 58  1  0  0  0  0
 58  6  1  0  0  0  0
 54  8  1  0  0  0  0
 30 10  1  0  0  0  0
 40 34  1  0  0  0  0
 51 45  1  0  0  0  0
 41 10  1  0  0  0  0
 25 16  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 64  1  1  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  6  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 14 72  1  0  0  0  0
 14 73  1  0  0  0  0
 16 74  1  1  0  0  0
 21 75  1  0  0  0  0
 22 76  1  0  0  0  0
 23 77  1  1  0  0  0
 24 78  1  0  0  0  0
 25 79  1  6  0  0  0
 26 80  1  0  0  0  0
 28 81  1  1  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 48 92  1  0  0  0  0
 50 93  1  0  0  0  0
 55 94  1  0  0  0  0
 56 95  1  6  0  0  0
 57 96  1  0  0  0  0
 57 97  1  0  0  0  0
 57 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]3(O[H])C(=O)C4=C(O[H])C([H])=C([H])C([H])=C4C(=O)[C@]3(S[C@]34C(=O)C5=C([H])C([H])=C([H])C(O[H])=C5C(=O)[C@]3(O[H])[C@@]([H])(O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C4([H])[H])C([H])([H])[H])C2([H])[H])O1

> <INCHI_IDENTIFIER>
InChI=1S/C39H40O18S/c1-16-38(51)32(47)27-20(6-4-8-22(27)40)30(45)36(38,14-18(55-16)10-11-54-35-29(44)24(42)13-25(57-35)34(49)50)58-37-15-19(12-26(43)53-3)56-17(2)39(37,52)33(48)28-21(31(37)46)7-5-9-23(28)41/h4-9,13,16-19,24,29,35,40-42,44,51-52H,10-12,14-15H2,1-3H3,(H,49,50)/t16-,17-,18-,19-,24+,29-,35-,36+,37+,38+,39+/m0/s1

> <INCHI_KEY>
TUFQKXHDMLHEAD-KMWCMRFGSA-N

> <FORMULA>
C39H40O18S

> <MOLECULAR_WEIGHT>
828.79

> <EXACT_MASS>
828.193535622

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.49898893820667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-2-{2-[(1S,3S,4aS,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.2023499673333335

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.768549427087778

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3503116208882417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4544772774528836

> <JCHEM_POLAR_SURFACE_AREA>
290.18

> <JCHEM_REFRACTIVITY>
197.47440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S)-6-{2-[(1S,3S,4aS,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]ethoxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -6.0294    3.9334    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    2.6783    0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    1.6210    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837    1.7874    1.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    0.2974    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    0.3108    1.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3979   -1.0195    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -1.2335   -0.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4441    0.0878   -0.3731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.3179    0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9639   -0.8219    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.8414   -0.9577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1074   -2.0488   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -2.0914   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -0.9362   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -0.9068   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4419   -0.8636   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -0.7726   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859   -1.1839   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -1.6291   -2.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562   -1.0794   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -0.3032    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.1405    1.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2669    1.2939    1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    0.3206    0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5031    0.3334    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.3267   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.5007   -1.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3907    2.0428   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.5788    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7267    1.7024    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    2.7159    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    3.5439   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    2.8530    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    4.0952    2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    5.2577    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    4.1932    3.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    3.0529    4.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.8304    3.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    1.7004    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.4286    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -0.5411    2.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -2.6010   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -3.1312    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -3.3470   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -4.4403   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -5.1380   -2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -4.7371   -3.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -3.6472   -3.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -3.2208   -4.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -2.9343   -2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.7877   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -1.3158   -3.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -1.1949   -1.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7188   -1.9934   -0.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    0.2073   -1.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4416    0.9189   -2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    0.9504   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557    4.3351    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610    4.6369    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521    3.9298    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -0.5096    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677    0.0666    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    0.9760    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -1.8039    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.2053    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.4376    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.7635    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -0.9765   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -2.0132   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -2.9967   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -2.9394   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -2.2587    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -1.7913    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6767   -1.8405   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629   -0.2266    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -0.6553    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558    1.2580    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830    1.2567   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303    1.2240    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.2393   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.4986   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.8883   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    3.1278   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.6338    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    5.3953    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    5.1674    4.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    3.1330    5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    0.9430    4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -4.7641   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -5.9937   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -5.2793   -4.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -3.7175   -5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -2.4556   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    0.2568   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.9747   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.4675   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    0.9595   -3.2891 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
  8 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58  6  1  0
 54  8  1  0
 30 10  1  0
 40 34  1  0
 51 45  1  0
 41 10  1  0
 25 16  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  1
  7 65  1  0
  7 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  6
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 16 74  1  1
 21 75  1  0
 22 76  1  0
 23 77  1  1
 24 78  1  0
 25 79  1  6
 26 80  1  0
 28 81  1  1
 29 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  0
 50 93  1  0
 55 94  1  0
 56 95  1  6
 57 96  1  0
 57 97  1  0
 57 98  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.029   3.933   0.864  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.428   2.678   0.978  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.115   1.621   1.529  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.284   1.787   1.929  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.479   0.297   1.648  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.053   0.311   1.111  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.398  -1.020   1.222  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.568  -1.234  -0.057  0.00  0.00           C+0
HETATM    9  S   UNK     0      -1.444   0.088  -0.373  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.061   0.318   0.703  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.964  -0.822   0.526  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.270  -0.841  -0.958  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.107  -2.049  -1.333  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.439  -2.091  -0.622  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.149  -0.936  -0.966  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.399  -0.907  -0.356  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.442  -0.864  -1.334  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.741  -0.773  -0.860  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.886  -1.184  -1.679  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.712  -1.629  -2.831  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.156  -1.079  -1.177  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.936  -0.303   0.357  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.868   0.141   1.272  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.267   1.294   1.903  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.552   0.321   0.507  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.503   0.333   1.425  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.821   0.327  -1.403  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.281   1.501  -1.002  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.391   2.043  -2.091  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.705   1.579   0.365  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.727   1.702   1.343  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.215   2.716   0.562  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.531   3.544  -0.322  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.782   2.853   1.900  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.219   4.095   2.369  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.155   5.258   1.656  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.764   4.193   3.653  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.847   3.053   4.411  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.409   1.830   3.929  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.867   1.700   2.667  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.410   0.429   2.151  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.325  -0.541   2.950  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.988  -2.601  -0.049  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.718  -3.131   1.048  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.724  -3.347  -1.272  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.889  -4.440  -1.313  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.658  -5.138  -2.496  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.273  -4.737  -3.657  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.105  -3.647  -3.612  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.739  -3.221  -4.772  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.352  -2.934  -2.446  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.239  -1.788  -2.412  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.650  -1.316  -3.495  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.647  -1.195  -1.154  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.719  -1.993  -0.664  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.141   0.207  -1.222  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.442   0.919  -2.362  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.931   0.950  -0.089  0.00  0.00           O+0
HETATM   59  H   UNK     0      -6.456   4.335   1.784  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.261   4.637   0.436  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.852   3.930   0.099  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.044  -0.510   1.186  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.468   0.067   2.754  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.507   0.976   1.854  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.201  -1.804   1.169  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.842  -1.205   2.131  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.862  -0.438   1.101  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.603  -1.764   0.916  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.294  -0.977  -1.473  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.271  -2.013  -2.424  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.582  -2.997  -1.110  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.005  -2.939  -1.061  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.356  -2.259   0.449  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.583  -1.791   0.272  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.677  -1.841  -0.760  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.963  -0.227   0.745  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.656  -0.655   2.037  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.256   1.258   2.009  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.583   1.257  -0.078  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.430   1.224   1.824  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.162   2.239  -0.983  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.637   1.499  -3.050  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.678   1.888  -1.943  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.605   3.128  -2.316  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.905   2.634   1.562  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.800   5.395   0.758  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.109   5.167   4.026  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.275   3.133   5.419  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.487   0.943   4.553  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.396  -4.764  -0.389  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.019  -5.994  -2.442  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.090  -5.279  -4.562  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.580  -3.717  -5.630  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.167  -2.456  -1.414  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.242   0.257  -1.470  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.175   1.975  -2.069  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.473   0.468  -2.647  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.061   0.960  -3.289  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   62   63                                             
CONECT    6    5    7   58   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   43   54                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   30   41                                             
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   27   69                                             
CONECT   13   12   14   70   71                                             
CONECT   14   13   15   72   73                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25   74                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   75                                                       
CONECT   22   18   23   76                                                  
CONECT   23   22   24   25   77                                             
CONECT   24   23   78                                                       
CONECT   25   23   26   16   79                                             
CONECT   26   25   80                                                       
CONECT   27   12   28                                                       
CONECT   28   27   29   30   81                                             
CONECT   29   28   82   83   84                                             
CONECT   30   28   31   32   10                                             
CONECT   31   30   85                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   86                                                       
CONECT   37   35   38   87                                                  
CONECT   38   37   39   88                                                  
CONECT   39   38   40   89                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40   42   10                                                  
CONECT   42   41                                                            
CONECT   43    8   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47   90                                                  
CONECT   47   46   48   91                                                  
CONECT   48   47   49   92                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   93                                                       
CONECT   51   49   52   45                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56    8                                             
CONECT   55   54   94                                                       
CONECT   56   54   57   58   95                                             
CONECT   57   56   96   97   98                                             
CONECT   58   56    6                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   50                                                            
CONECT   94   55                                                            
CONECT   95   56                                                            
CONECT   96   57                                                            
CONECT   97   57                                                            
CONECT   98   57                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

RDKit          3D

98104  0  0  0  0  0  0  0  0999 V2000
   -6.0294    3.9334    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    2.6783    0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    1.6210    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837    1.7874    1.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    0.2974    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    0.3108    1.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3979   -1.0195    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -1.2335   -0.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4441    0.0878   -0.3731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.3179    0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9639   -0.8219    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.8414   -0.9577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1074   -2.0488   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -2.0914   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -0.9362   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -0.9068   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4419   -0.8636   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -0.7726   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859   -1.1839   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -1.6291   -2.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562   -1.0794   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -0.3032    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.1405    1.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2669    1.2939    1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    0.3206    0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5031    0.3334    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.3267   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.5007   -1.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3907    2.0428   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.5788    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7267    1.7024    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    2.7159    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    3.5439   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    2.8530    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    4.0952    2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    5.2577    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    4.1932    3.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    3.0529    4.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.8304    3.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    1.7004    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.4286    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -0.5411    2.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -2.6010   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -3.1312    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -3.3470   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -4.4403   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -5.1380   -2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -4.7371   -3.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -3.6472   -3.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -3.2208   -4.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -2.9343   -2.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.7877   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -1.3158   -3.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -1.1949   -1.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7188   -1.9934   -0.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    0.2073   -1.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4416    0.9189   -2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    0.9504   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557    4.3351    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610    4.6369    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521    3.9298    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -0.5096    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677    0.0666    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    0.9760    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -1.8039    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.2053    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.4376    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.7635    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -0.9765   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -2.0132   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -2.9967   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -2.9394   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -2.2587    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -1.7913    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6767   -1.8405   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629   -0.2266    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556   -0.6553    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558    1.2580    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830    1.2567   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303    1.2240    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.2393   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.4986   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.8883   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    3.1278   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.6338    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    5.3953    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    5.1674    4.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    3.1330    5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    0.9430    4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -4.7641   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -5.9937   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -5.2793   -4.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -3.7175   -5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -2.4556   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    0.2568   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.9747   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.4675   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615    0.9595   -3.2891 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
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  1 60  1  0
  1 61  1  0
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 57 97  1  0
 57 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4R)-2-{2-[(1S,3S,4as,10ar)-4a-{[(1S,3S,4as,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate	Generator
(2S,3S,4R)-2-{2-[(1S,3S,4as,10ar)-4a-{[(1S,3S,4as,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate	Generator
(2S,3S,4R)-2-{2-[(1S,3S,4as,10ar)-4a-{[(1S,3S,4as,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid	Generator

Chemical Formula

C₃₉H₄₀O₁₈S

Average Mass

828.7900 Da

Monoisotopic Mass

828.19354 Da

IUPAC Name

(2S,3S,4R)-2-{2-[(1S,3S,4aS,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Traditional Name

(4R,5S,6S)-6-{2-[(1S,3S,4aS,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]ethoxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CCO[C@H]5OC(=C[C@@H](O)[C@@H]5O)C(O)=O)O[C@@H](C)[C@@]3(O)C(=O)C3=C(C=CC=C3O)C4=O)C(=O)C3=C(C(O)=CC=C3)C(=O)[C@]2(O)[C@H](C)O1

InChI Identifier

InChI=1S/C39H40O18S/c1-16-38(51)32(47)27-20(6-4-8-22(27)40)30(45)36(38,14-18(55-16)10-11-54-35-29(44)24(42)13-25(57-35)34(49)50)58-37-15-19(12-26(43)53-3)56-17(2)39(37,52)33(48)28-21(31(37)46)7-5-9-23(28)41/h4-9,13,16-19,24,29,35,40-42,44,51-52H,10-12,14-15H2,1-3H3,(H,49,50)/t16-,17-,18-,19-,24+,29-,35-,36+,37+,38+,39+/m0/s1

InChI Key

TUFQKXHDMLHEAD-KMWCMRFGSA-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. HDN-10-293	NPAtlas	27341525

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	1.23	ALOGPS
logP	1.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	290.18 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	197.47 m³·mol⁻¹	ChemAxon
Polarizability	78.5 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009729

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132934665

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Che Q, Tan H, Han X, Zhang X, Gu Q, Zhu T, Li D: Naquihexcin A, a S-Bridged Pyranonaphthoquinone Dimer Bearing an Unsaturated Hexuronic Acid Moiety from a Sponge-Derived Streptomyces sp. HDN-10-293. Org Lett. 2016 Jul 15;18(14):3358-61. doi: 10.1021/acs.orglett.6b01485. Epub 2016 Jun 24. [PubMed:27341525 ]

Showing NP-Card for Naquihexcin A (NP0015504)

MOL for NP0015504 (Naquihexcin A)

3D MOL for NP0015504 (Naquihexcin A)

3D SDF for NP0015504 (Naquihexcin A)

3D-SDF for NP0015504 (Naquihexcin A)

PDB for NP0015504 (Naquihexcin A)

3D PDB for NP0015504 (Naquihexcin A)

SMILES for NP0015504 (Naquihexcin A)

INCHI for NP0015504 (Naquihexcin A)

Structure for NP0015504 (Naquihexcin A)

3D Structure for NP0015504 (Naquihexcin A)