NP-MRD: Showing NP-Card for 13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione (NP0310039)

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Record Information

Version

2.0

Created at

2022-09-11 05:02:23 UTC

Updated at

2022-09-11 05:02:23 UTC

NP-MRD ID

NP0310039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione

Description

Respinomycin C belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on Respinomycin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112207022D          

 51 57  0  0  0  0            999 V2000
    8.7797    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743    1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    2.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263    2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837    3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891    3.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0357    4.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    4.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303    4.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461    5.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    4.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674    3.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5330    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    2.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2921    0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599    0.8134    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
 28 46  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  2  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
   -7.6899   -0.0539    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.8870    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5997    1.7531    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    0.6982    1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -0.5346    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.7396    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4845   -2.8662    1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202   -1.6548    1.4199 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6 57  1  1
 41 83  1  6
 43 84  1  0
 43 85  1  0
 43 86  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 37 77  1  0
 37 78  1  0
 13 59  1  0
 18 60  1  0
 19 61  1  0
 23 62  1  6
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 29 68  1  1
 33 75  1  6
 34 76  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
  9 58  1  0
 45 87  1  6
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  1
 48 92  1  0
 50 93  1  0
 50 94  1  0
 50 95  1  0
 51 96  1  0
M  END


  Mrv1652309112207022D          

 51 57  0  0  0  0            999 V2000
    8.7797    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743    1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    2.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263    2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837    3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891    3.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0357    4.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    4.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303    4.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461    5.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    4.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674    3.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    2.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599    0.8134    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
 28 46  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  2  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC2C(OC)C(C)(O)CC3=C2C(O)=C2C(=O)C4=C(C=CC5=C4OC4OC5(C)C(O)C(C4O)N(C)C)C(=O)C2=C3)OC(C)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H45NO14/c1-13-28(42)35(3,45)31(47-8)33(48-13)50-27-18-14(12-34(2,44)30(27)46-7)11-16-19(23(18)39)24(40)20-15(22(16)38)9-10-17-26(20)49-32-25(41)21(37(5)6)29(43)36(17,4)51-32/h9-11,13,21,25,27-33,39,41-45H,12H2,1-8H3

> <INCHI_KEY>
BZFHXAJTVQBODO-UHFFFAOYSA-N

> <FORMULA>
C36H45NO14

> <MOLECULAR_WEIGHT>
715.749

> <EXACT_MASS>
715.284005133

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.71253407678248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione

> <JCHEM_LOGP>
1.046485964942618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.296264107265511

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.811991875823653

> <JCHEM_PKA_STRONGEST_BASIC>
6.7441197241888355

> <JCHEM_POLAR_SURFACE_AREA>
214.14

> <JCHEM_REFRACTIVITY>
177.25359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      16.389   3.378   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.885   3.711   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.845   2.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.341   2.909   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.878   4.378   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.919   5.513   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.422   5.180   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.463   6.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.966   5.982   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.000   7.784   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.041   8.919   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.497   8.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.086   9.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.198   8.945   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.456   6.982   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.953   7.316   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.912   6.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.301   1.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.764   0.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.723  -0.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.220  -0.497   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.757   0.972   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.797   2.107   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.334   3.576   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.253   1.306   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.790   2.774   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.213   0.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.676  -1.298   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.635  -2.434   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.132  -2.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.669  -0.631   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.709   0.504   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.642   2.042   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.507   3.083   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.291   1.020   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.130  -0.698   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.603  -2.146   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.995   0.342   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.401  -0.309   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.928   1.881   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -0.519   2.407   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.699   1.418   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.786   3.924   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.969   3.016   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.318   4.412   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.179  -1.632   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.642  -3.101   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.267  -0.028   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.308   1.107   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.479   0.107   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.792   1.518   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    4   19   23                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   46                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   34   45                                                  
CONECT   45   44                                                            
CONECT   46   28   21   47                                                  
CONECT   47   46                                                            
CONECT   48   19   49                                                       
CONECT   49   48    3   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅NO₁₄

Average Mass

715.7490 Da

Monoisotopic Mass

715.28401 Da

IUPAC Name

13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione

Traditional Name

13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione

CAS Registry Number

Not Available

SMILES

COC1C(OC2C(OC)C(C)(O)CC3=C2C(O)=C2C(=O)C4=C(C=CC5=C4OC4OC5(C)C(O)C(C4O)N(C)C)C(=O)C2=C3)OC(C)C(O)C1(C)O

InChI Identifier

InChI=1S/C36H45NO14/c1-13-28(42)35(3,45)31(47-8)33(48-13)50-27-18-14(12-34(2,44)30(27)46-7)11-16-19(23(18)39)24(40)20-15(22(16)38)9-10-17-26(20)49-32-25(41)21(37(5)6)29(43)36(17,4)51-32/h9-11,13,21,25,27-33,39,41-45H,12H2,1-8H3

InChI Key

BZFHXAJTVQBODO-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Anthracyclinone-skeleton
Aminoglycoside core
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Amino saccharide
Monosaccharide
Benzenoid
Oxane
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Ketone
1,2-aminoalcohol
Polyol
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.05	ChemAxon
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.25 m³·mol⁻¹	ChemAxon
Polarizability	73.71 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016844

Chemspider ID

167084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione (NP0310039)

MOL for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

3D MOL for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

3D SDF for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

3D-SDF for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

PDB for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

3D PDB for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

SMILES for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

INCHI for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

Structure for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)

3D Structure for NP0310039 (13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2(19),3,5(18),7,9(14),15-hexaene-6,17-dione)