NP-MRD: Showing NP-Card for TAN-1120 (NP0022398)

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Record Information

Version

2.0

Created at

2021-01-06 07:35:12 UTC

Updated at

2021-07-15 17:38:56 UTC

NP-MRD ID

NP0022398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TAN-1120

Provided By

NPAtlas

Description

TAN-1120 is found in Streptomyces and Streptomyces triangulatus. TAN-1120 was first documented in 1993 (PMID: 7684735). Based on a literature review very few articles have been published on 1,8-diacetyl-6,8,11-trihydroxy-10-{[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108073D          

 90 95  0  0  0  0            999 V2000
    7.9489    4.6644    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    3.6723    1.0147 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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M  END


  Mrv1652307042108073D          

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M  END
> <DATABASE_ID>
NP0022398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C2=C1C([H])([H])[C@@](O[H])(C(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])N([H])[C@]2([H])C1([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C(=C([H])C([H])=C3[H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H41NO13/c1-13(37)9-23-47-16(4)34(44)36-21-10-24(46-15(3)33(21)49-23)48-22-12-35(45,17(5)39)11-20-26(22)32(43)28-27(30(20)41)29(40)19-8-6-7-18(14(2)38)25(19)31(28)42/h6-8,13,15-16,21-24,33-34,36-37,41,43-45H,9-12H2,1-5H3/t13-,15+,16-,21-,22-,23+,24-,33-,34-,35+/m1/s1

> <INCHI_KEY>
DXATXUUQDXTYOE-UHFFFAOYSA-N

> <FORMULA>
C35H41NO13

> <MOLECULAR_WEIGHT>
683.707

> <EXACT_MASS>
683.257790384

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
71.34444171516373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10R)-10-{[(2R,4R,5R,6aR,8S,10S,10aS)-5-hydroxy-2-[(2R)-2-hydroxypropyl]-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy}-1,8-diacetyl-6,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.636363629624106

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.650239555032169

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.195392418086984

> <JCHEM_PKA_STRONGEST_BASIC>
7.591215117856692

> <JCHEM_POLAR_SURFACE_AREA>
218.37999999999997

> <JCHEM_REFRACTIVITY>
170.7806

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,10R)-10-{[(2R,4R,5R,6aR,8S,10S,10aS)-5-hydroxy-2-[(2R)-2-hydroxypropyl]-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy}-1,8-diacetyl-6,8,11-trihydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    7.9489    4.6644    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    3.6723    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    4.0864    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    2.3633    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3336    2.2861    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7237    1.0963    2.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -0.0239    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    0.0337    1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256    1.2474    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.2589    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    2.3056   -0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.0409    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.0763   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.2792   -1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -1.0505   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.2462   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -2.3204    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -3.4852    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -1.1424    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -1.1542    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -2.2622    1.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -3.4368   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -3.5169   -2.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3541   -3.8142   -2.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -4.6742   -2.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -4.6365   -2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -5.6592   -3.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.2488   -2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.1071   -1.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2823   -1.3075   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.3072   -1.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8578    0.3882    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    0.2606    0.6903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3949    0.9997    1.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    2.1127    1.9099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9840    2.8145    3.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337    1.7350    1.9877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3949    2.6214    3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    1.9148    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512    0.8685   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8384    0.0945    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0424    0.9967   -0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2815    0.1508   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0639    2.1081    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -0.0448    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    0.5199   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9250   -0.0989   -1.6965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1162   -0.8102   -2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -0.8826   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    4.1167    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    5.1590    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    5.3475    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151    3.1856    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195    1.0720    3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394   -0.9868    2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.4739   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -4.3932    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -4.3773   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -3.2884   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -3.0893   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -4.4426   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -3.9509   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -5.6588   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.4071   -3.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -1.8797   -3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.1914   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.3976   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    1.4715   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.0374    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -0.8283    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    0.5032    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    2.8111    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    2.2180    3.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866    0.7035    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    2.1591    4.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705    2.8195    2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    3.5823    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    1.3024   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.6466   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9776   -0.4668    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983    1.3684   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0325   -0.8627   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0610    0.5367   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6586    0.0737    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7961    1.9607    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    1.5856   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.7457   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856   -1.3866   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.4806   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -0.0604   -2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 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  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 40 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
  9  4  1  0
 19 12  1  0
 49 31  1  0
 20  8  1  0
 46 33  1  0
 29 15  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
 14 56  1  0
 18 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  6
 31 67  1  6
 32 68  1  0
 32 69  1  0
 33 70  1  1
 34 71  1  0
 35 72  1  6
 36 73  1  0
 37 74  1  1
 38 75  1  0
 38 76  1  0
 38 77  1  0
 40 78  1  6
 41 79  1  0
 41 80  1  0
 42 81  1  6
 43 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 46 86  1  6
 47 87  1  6
 48 88  1  0
 48 89  1  0
 48 90  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       7.949   4.664   0.841  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.807   3.672   1.015  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.683   4.086   0.751  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.181   2.363   1.467  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.334   2.286   2.273  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.724   1.096   2.818  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.971  -0.024   2.564  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.834   0.034   1.770  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.426   1.247   1.207  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.234   1.259   0.358  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.824   2.306  -0.179  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.465   0.041   0.091  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.326   0.076  -0.724  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.944   1.279  -1.269  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.596  -1.050  -0.985  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.030  -2.246  -0.403  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.147  -2.320   0.405  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.601  -3.485   0.994  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.866  -1.142   0.645  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.053  -1.154   1.488  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.402  -2.262   1.989  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.226  -3.437  -0.697  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.060  -3.517  -2.204  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.354  -3.814  -2.693  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.202  -4.674  -2.478  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.221  -4.636  -2.067  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.630  -5.659  -3.031  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.590  -2.249  -2.821  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.388  -1.107  -1.830  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.282  -1.308  -1.014  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.676  -0.307  -1.164  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.858   0.388   0.132  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.264   0.261   0.690  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.395   1.000   1.881  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.286   2.113   1.910  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.984   2.814   3.080  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.734   1.735   1.988  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.395   2.621   3.025  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.428   1.915   0.822  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.551   0.869  -0.020  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.838   0.095   0.067  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.042   0.997  -0.235  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.281   0.151  -0.128  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.064   2.108   0.596  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.505  -0.045   0.008  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.283   0.520  -0.387  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.925  -0.099  -1.696  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.116  -0.810  -2.299  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.794  -0.883  -1.695  0.00  0.00           O+0
HETATM   50  H   UNK     0       8.867   4.117   0.637  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.028   5.159   1.826  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.692   5.348   0.029  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.915   3.186   2.462  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.620   1.072   3.437  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.239  -0.987   2.974  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.180   1.474  -1.852  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.197  -4.393   0.916  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.600  -4.377  -0.290  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.207  -3.288  -0.233  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.931  -3.089  -2.298  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.892  -4.443  -2.930  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.436  -3.951  -1.237  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.528  -5.659  -1.697  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.680  -2.407  -3.438  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.357  -1.880  -3.532  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.300  -0.191  -2.443  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.273   0.398  -1.919  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.664   1.472  -0.009  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.096   0.037   0.854  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.366  -0.828   0.960  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.305   0.503   2.769  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.058   2.811   1.079  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.086   2.218   3.880  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.787   0.704   2.390  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.337   2.159   4.029  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.471   2.820   2.746  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.842   3.582   3.035  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.540   1.302  -1.067  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.823  -0.647  -0.761  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.978  -0.467   0.990  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.998   1.368  -1.278  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.033  -0.863  -0.471  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.061   0.537  -0.839  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.659   0.074   0.906  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.796   1.961   1.244  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.494   1.586  -0.541  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.683   0.746  -2.411  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.686  -1.387  -1.546  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.695  -1.481  -3.094  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.715  -0.060  -2.845  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   53                                                  
CONECT    6    5    7   54                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   56                                                       
CONECT   15   13   16   29                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   57                                                       
CONECT   19   17   20   12                                                  
CONECT   20   19   21    8                                                  
CONECT   21   20                                                            
CONECT   22   16   23   58   59                                             
CONECT   23   22   24   25   28                                             
CONECT   24   23   60                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25   61   62   63                                             
CONECT   27   25                                                            
CONECT   28   23   29   64   65                                             
CONECT   29   28   30   15   66                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   49   67                                             
CONECT   32   31   33   68   69                                             
CONECT   33   32   34   46   70                                             
CONECT   34   33   35   71                                                  
CONECT   35   34   36   37   72                                             
CONECT   36   35   73                                                       
CONECT   37   35   38   39   74                                             
CONECT   38   37   75   76   77                                             
CONECT   39   37   40                                                       
CONECT   40   39   41   45   78                                             
CONECT   41   40   42   79   80                                             
CONECT   42   41   43   44   81                                             
CONECT   43   42   82   83   84                                             
CONECT   44   42   85                                                       
CONECT   45   40   46                                                       
CONECT   46   45   47   33   86                                             
CONECT   47   46   48   49   87                                             
CONECT   48   47   88   89   90                                             
CONECT   49   47   31                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56   14                                                            
CONECT   57   18                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   46                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   48                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

RDKit          3D

90 95  0  0  0  0  0  0  0  0999 V2000
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    7.1813    2.3633    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3336    2.2861    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2823   -1.3075   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.3072   -1.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8578    0.3882    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    0.2606    0.6903 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.3949    2.6214    3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    1.9148    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512    0.8685   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8384    0.0945    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0424    0.9967   -0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2815    0.1508   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7940   -0.8826   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1971   -4.3932    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -4.3773   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -3.2884   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -3.0893   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -4.4426   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -3.9509   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -5.6588   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -2.4071   -3.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -1.8797   -3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.1914   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.3976   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    1.4715   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3662   -0.8283    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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 12 13  2  0
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 15 16  2  0
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 20 21  2  0
 16 22  1  0
 22 23  1  0
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 31 32  1  0
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 35 37  1  0
 37 38  1  0
 37 39  1  0
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 41 42  1  0
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 42 44  1  0
 40 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
  9  4  1  0
 19 12  1  0
 49 31  1  0
 20  8  1  0
 46 33  1  0
 29 15  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
 14 56  1  0
 18 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  6
 31 67  1  6
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 32 69  1  0
 33 70  1  1
 34 71  1  0
 35 72  1  6
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 37 74  1  1
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 38 76  1  0
 38 77  1  0
 40 78  1  6
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 43 82  1  0
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 46 86  1  6
 47 87  1  6
 48 88  1  0
 48 89  1  0
 48 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₁NO₁₃

Average Mass

683.7070 Da

Monoisotopic Mass

683.25779 Da

IUPAC Name

(8S,10R)-10-{[(2R,4R,5R,6aR,8S,10S,10aS)-5-hydroxy-2-[(2R)-2-hydroxypropyl]-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy}-1,8-diacetyl-6,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)CC1OC2C(C)OC(CC2NC(O)C(C)O1)OC1CC(O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1C(C)=O)C3=O)C(C)=O

InChI Identifier

InChI=1S/C35H41NO13/c1-13(37)9-23-47-16(4)34(44)36-21-10-24(46-15(3)33(21)49-23)48-22-12-35(45,17(5)39)11-20-26(22)32(43)28-27(30(20)41)29(40)19-8-6-7-18(14(2)38)25(19)31(28)42/h6-8,13,15-16,21-24,33-34,36-37,41,43-45H,9-12H2,1-5H3

InChI Key

DXATXUUQDXTYOE-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	7684735
Streptomyces triangulatus	LOTUS Database	35616633

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	1.81	ALOGPS
logP	2.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	7.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.78 m³·mol⁻¹	ChemAxon
Polarizability	71.34 Å³	ChemAxon
Number of Rings	6	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

NPA000896

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nozaki Y, Hida T, Iinuma S, Ishii T, Sudo K, Muroi M, Kanamaru T: TAN-1120, a new anthracycline with potent angiostatic activity. J Antibiot (Tokyo). 1993 Apr;46(4):569-79. doi: 10.7164/antibiotics.46.569. [PubMed:7684735 ]

Showing NP-Card for TAN-1120 (NP0022398)

MOL for NP0022398 (TAN-1120)

3D MOL for NP0022398 (TAN-1120)

3D SDF for NP0022398 (TAN-1120)

3D-SDF for NP0022398 (TAN-1120)

PDB for NP0022398 (TAN-1120)

3D PDB for NP0022398 (TAN-1120)

SMILES for NP0022398 (TAN-1120)

INCHI for NP0022398 (TAN-1120)

Structure for NP0022398 (TAN-1120)

3D Structure for NP0022398 (TAN-1120)