NP-MRD: Showing NP-Card for Maklamicin (NP0009815)

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Record Information

Version

2.0

Created at

2021-01-05 19:24:02 UTC

Updated at

2021-07-15 17:04:20 UTC

NP-MRD ID

NP0009815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maklamicin

Provided By

NPAtlas

Description

Maklamicin is found in Micromonospora sp. Maklamicin was first documented in 2011 (PMID: 21388191).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

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M  END

     RDKit          3D

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   -6.8587    0.1521    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8616    1.0808    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.0005    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.6681    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -1.0437    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    3.6356    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    2.0240   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    0.4202   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.7185   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.7884    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -0.7158    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  6
 31 36  1  0
 36 37  2  0
  6 38  1  0
 38  2  1  0
 34  5  1  0
 34  9  1  0
 27 15  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  1
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  6
  7 49  1  0
  8 50  1  0
  9 51  1  6
 10 52  1  1
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  1
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 38 82  1  0
M  END


  Mrv1652307012120343D          

 82 86  0  0  0  0            999 V2000
    7.5997   -0.0298   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    0.9555    0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8242    1.5412   -0.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3930    1.9495   -0.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6216    0.8436    0.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5178   -0.3430    0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7339   -1.2452    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.5158    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.8926   -0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1996   -1.7996   -0.9393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9715   -3.1901   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -1.7297   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -1.3993   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -0.2152   -2.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1077   -0.4327   -0.9417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4459   -1.9104   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.1713   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.2843   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    0.8998   -1.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0944    2.0577   -0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.1719    0.7222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3350    0.1292    1.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6998   -0.4248    1.6860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5222    0.0660    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578   -0.2847    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.1250    1.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    0.2925    0.3198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1885    1.6820    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    2.2778   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    3.3708   -0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    1.3482    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5278    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    2.7843    0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    0.5046   -0.3446 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5164    0.9820   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    0.2630    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -0.7229    1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    0.1850    1.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3699   -1.0752    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    0.2676    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -0.0550   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    1.6843    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    2.5111   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    0.9203   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    2.7946    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064    2.4524   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    1.1388    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -0.8072   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -1.6345    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -2.1548    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.1744   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -2.1903   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -3.4703    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -3.9177   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -2.9392   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -1.9622   -3.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -2.0227   -3.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.2674   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    0.5860   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -2.4641   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -2.2178   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -2.2625    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    0.4989   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    1.3229   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549    0.2098   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    2.7696   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -1.3543    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.2580    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -0.2310    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889   -1.5592    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3785   -0.6001    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587    0.1521    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8616    1.0808    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.0005    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.6681    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -1.0437    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    3.6356    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    2.0240   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    0.4202   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.7185   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.7884    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -0.7158    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
  6 38  1  0  0  0  0
 38  2  1  0  0  0  0
 34  5  1  0  0  0  0
 34  9  1  0  0  0  0
 27 15  1  0  0  0  0
 36 27  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  1  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  6  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  6  0  0  0
 10 52  1  1  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  6  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  1  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 33 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C(=C([H])[C@@]3(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@]2([H])C([H])=C([H])[C@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O6/c1-18-8-10-25-21(13-18)9-11-24-19(2)7-6-12-30(4)15-23(17-33)22(14-20(3)34)16-32(30)28(36)26(29(37)38-32)27(35)31(24,25)5/h6-7,9,11,15,18-22,24-25,33-35H,8,10,12-14,16-17H2,1-5H3/b7-6-,27-26-/t18-,19+,20+,21+,22+,24-,25+,30+,31+,32+/m0/s1

> <INCHI_KEY>
VJLSELMYIYSGPA-BWPJNLIVSA-N

> <FORMULA>
C32H44O6

> <MOLECULAR_WEIGHT>
524.698

> <EXACT_MASS>
524.313789137

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.56450865689041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6R,8Z,10R,14S,16S,19R,20S)-21-hydroxy-4-(hydroxymethyl)-3-[(2R)-2-hydroxypropyl]-6,10,16,20-tetramethyl-24-oxapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,8,12,21-tetraene-23,25-dione

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.792394392666665

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.182479845096825

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8393574479794967

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3393445225809382

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
150.68800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6R,8Z,10R,14S,16S,19R,20S)-21-hydroxy-4-(hydroxymethyl)-3-[(2R)-2-hydroxypropyl]-6,10,16,20-tetramethyl-24-oxapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,8,12,21-tetraene-23,25-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    7.5997   -0.0298   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    0.9555    0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8242    1.5412   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930    1.9495   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.8436    0.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5178   -0.3430    0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7339   -1.2452    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.5158    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.8926   -0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1996   -1.7996   -0.9393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9715   -3.1901   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -1.7297   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -1.3993   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -0.2152   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.4327   -0.9417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4459   -1.9104   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.1713   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6780    0.8998   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    2.0577   -0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.1719    0.7222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3350    0.1292    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998   -0.4248    1.6860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5222    0.0660    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578   -0.2847    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.1250    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.2925    0.3198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1885    1.6820    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    2.2778   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    3.3708   -0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    1.3482    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5278    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    2.7843    0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    0.5046   -0.3446 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5164    0.9820   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    0.2630    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -0.7229    1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    0.1850    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -1.0752    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    0.2676    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -0.0550   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    1.6843    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    2.5111   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    0.9203   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    2.7946    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064    2.4524   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    1.1388    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -0.8072   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -1.6345    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -2.1548    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.1744   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -2.1903   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -3.4703    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -3.9177   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -2.9392   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -1.9622   -3.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -2.0227   -3.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.2674   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    0.5860   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -2.4641   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -2.2178   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -2.2625    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    0.4989   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    1.3229   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549    0.2098   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    2.7696   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -1.3543    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    1.2580    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -0.2310    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889   -1.5592    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3785   -0.6001    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587    0.1521    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8616    1.0808    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.0005    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.6681    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -1.0437    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    3.6356    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    2.0240   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    0.4202   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    0.7185   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.7884    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -0.7158    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  6
 31 36  1  0
 36 37  2  0
  6 38  1  0
 38  2  1  0
 34  5  1  0
 34  9  1  0
 27 15  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  1
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  6
  7 49  1  0
  8 50  1  0
  9 51  1  6
 10 52  1  1
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  1
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 38 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.600  -0.030  -0.089  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.574   0.956   0.481  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.824   1.541  -0.670  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.393   1.950  -0.278  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.622   0.844   0.313  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.518  -0.343   0.533  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.734  -1.245   1.447  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.535  -1.516   0.948  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.207  -0.893  -0.388  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.200  -1.800  -0.939  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.972  -3.190  -0.976  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.769  -1.730  -2.329  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.470  -1.399  -2.614  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.081  -0.215  -2.004  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.108  -0.433  -0.942  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.446  -1.910  -0.790  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.400   0.171  -1.470  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.477   0.284  -0.645  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.678   0.900  -1.285  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.094   2.058  -0.646  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.324  -0.172   0.722  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   0.129   1.760  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.700  -0.425   1.686  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.522   0.066   2.927  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.458  -0.285   0.576  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.937  -0.125   1.305  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.922   0.293   0.320  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.188   1.682   0.156  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.971   2.278  -0.154  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.875   3.371  -0.737  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.096   1.348   0.351  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.403   1.528   0.149  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.919   2.784   0.430  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.286   0.505  -0.345  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.516   0.982  -1.822  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.522   0.263   0.945  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.464  -0.723   1.756  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.664   0.185   1.404  0.00  0.00           C+0
HETATM   39  H   UNK     0       7.370  -1.075   0.239  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.636   0.268   0.178  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.565  -0.055  -1.197  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.134   1.684   1.086  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.337   2.511  -0.934  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.853   0.920  -1.563  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.576   2.795   0.459  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.006   2.452  -1.160  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.393   1.139   1.391  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.964  -0.807  -0.318  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.060  -1.635   2.375  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.840  -2.155   1.493  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.109  -1.174  -1.049  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.445  -2.190  -0.223  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.267  -3.470   0.031  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.328  -3.918  -1.491  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.896  -2.939  -1.540  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.457  -1.962  -3.183  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.044  -2.023  -3.339  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.618   0.267  -2.923  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.421   0.586  -1.745  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.621  -2.464  -1.343  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.380  -2.218  -1.244  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.338  -2.263   0.249  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.438   0.499  -2.499  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.328   1.323  -2.309  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.455   0.210  -1.599  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.444   2.770  -0.788  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.475  -1.354   0.612  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.363   1.258   1.959  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.898  -0.231   2.761  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.689  -1.559   1.898  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.379  -0.600   3.043  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.859   0.152   3.787  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.862   1.081   2.632  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.397  -0.001   0.737  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.994   0.668   2.113  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.668  -1.044   1.876  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.477   3.636   0.116  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.228   2.024  -1.971  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.846   0.420  -2.506  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.532   0.719  -2.124  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.289   0.788   2.242  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.202  -0.716   1.765  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   38   42                                             
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6   34   47                                             
CONECT    6    5    7   38   48                                             
CONECT    7    6    8   49                                                  
CONECT    8    7    9   50                                                  
CONECT    9    8   10   34   51                                             
CONECT   10    9   11   12   52                                             
CONECT   11   10   53   54   55                                             
CONECT   12   10   13   56                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   17   27                                             
CONECT   16   15   60   61   62                                             
CONECT   17   15   18   63                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   64   65                                             
CONECT   20   19   66                                                       
CONECT   21   18   22   26   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   24   25   70                                             
CONECT   24   23   71   72   73                                             
CONECT   25   23   74                                                       
CONECT   26   21   27   75   76                                             
CONECT   27   26   28   15   36                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   77                                                       
CONECT   34   32   35    5    9                                             
CONECT   35   34   78   79   80                                             
CONECT   36   31   37   27                                                  
CONECT   37   36                                                            
CONECT   38    6    2   81   82                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₆

Average Mass

524.6980 Da

Monoisotopic Mass

524.31379 Da

IUPAC Name

(1S,3R,6R,8Z,10R,14S,16S,19R,20S)-21-hydroxy-4-(hydroxymethyl)-3-[(2R)-2-hydroxypropyl]-6,10,16,20-tetramethyl-24-oxapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,8,12,21-tetraene-23,25-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](O)C[C@@H]1C[C@@]23OC(=O)C(C2=O)=C(O)[C@@]2(C)[C@@H]4CC[C@H](C)C[C@H]4C=C[C@H]2[C@H](C)\C=C/C[C@]3(C)C=C1CO

InChI Identifier

InChI=1S/C32H44O6/c1-18-8-10-25-21(13-18)9-11-24-19(2)7-6-12-30(4)15-23(17-33)22(14-20(3)34)16-32(30)28(36)26(29(37)38-32)27(35)31(24,25)5/h6-7,9,11,15,18-22,24-25,33-35H,8,10,12-14,16-17H2,1-5H3/b7-6-,27-26-/t18-,19+,20+,21+,22+,24-,25+,30+,31+,32+/m0/s1

InChI Key

VJLSELMYIYSGPA-BWPJNLIVSA-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
Micromonospora sp.	NPAtlas	21388191

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	4.21	ALOGPS
logP	4.79	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	150.69 m³·mol⁻¹	ChemAxon
Polarizability	59.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Igarashi Y, Ogura H, Furihata K, Oku N, Indananda C, Thamchaipenet A: Maklamicin, an antibacterial polyketide from an endophytic Micromonospora sp. J Nat Prod. 2011 Apr 25;74(4):670-4. doi: 10.1021/np100727h. Epub 2011 Mar 9. [PubMed:21388191 ]

Showing NP-Card for Maklamicin (NP0009815)

MOL for NP0009815 (Maklamicin)

3D MOL for NP0009815 (Maklamicin)

3D SDF for NP0009815 (Maklamicin)

3D-SDF for NP0009815 (Maklamicin)

PDB for NP0009815 (Maklamicin)

3D PDB for NP0009815 (Maklamicin)

SMILES for NP0009815 (Maklamicin)

INCHI for NP0009815 (Maklamicin)

Structure for NP0009815 (Maklamicin)

3D Structure for NP0009815 (Maklamicin)