NP-MRD: Showing NP-Card for ML-449 (NP0008828)

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Record Information

Version

2.0

Created at

2020-12-09 06:19:24 UTC

Updated at

2021-07-15 17:01:32 UTC

NP-MRD ID

NP0008828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ML-449

Provided By

NPAtlas

Description

ML-449 is found in Streptomyces sp. ML-449 was first documented in 2010 (PMID: 19854930).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106303D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106303D          

 72 72  0  0  0  0            999 V2000
   -8.8631   -0.5044    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731   -0.6211    0.7390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6668   -0.8033    2.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2002   -0.9302    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932   -0.8869    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -1.0050    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -0.9667   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.0926   -1.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6473    0.0649   -1.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8571   -0.2859   -1.7821 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1973   -0.8466   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.9951   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -2.8988   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -2.9761   -1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -4.1795   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.3439   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -1.1040   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    0.0331   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    0.8746   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.6712    0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3699   -0.5507    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    1.7733    1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6667    2.0478    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.3710    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.0401    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    1.2613    2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    3.4493    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    4.1739    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    3.8434   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    3.2167   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    2.6249   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    3.3628   -1.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.2747   -0.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308   -1.5098    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9860   -0.1174    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3145    0.1241    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152   -1.5149    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659    0.2846    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908   -1.7175    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8630    0.0614    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175   -1.0592    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -0.7557   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -1.1277    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.8417   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.0509   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -1.1986   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.0706   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -1.1147   -2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.5430   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2508    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -2.2555    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -3.7433   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -3.8684   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -4.3505   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -5.0579   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -3.1443   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.0280   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.4843   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.7543   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.9906    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -1.0507    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.7046    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    1.2358    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.2739    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    0.1900    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    1.6835    3.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    1.3175    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    4.0837    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    5.2962    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    4.2065   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    3.1834   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    1.1771   -0.0613 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  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
 31 33  1  0  0  0  0
 33  9  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 22 62  1  6  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 33 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C([H])/[C@@]1([H])O[H])\C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)/b7-6+,9-8+,13-10-,17-11-,18-12-,21-14-,22-15-,24-16-,25-23-/t26-,27+,28-/m1/s1

> <INCHI_KEY>
QUZNSWBEDCHESP-CQIZNOOCSA-N

> <FORMULA>
C29H39NO3

> <MOLECULAR_WEIGHT>
449.635

> <EXACT_MASS>
449.29299412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.92645121593629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,7Z,11Z,13Z,15Z,17Z)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dien-1-yl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.134795652

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.876281575549694

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.459838422926474

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11418428915063228

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
149.1348000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7Z,11Z,13Z,15Z,17Z)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dien-1-yl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 72  0  0  0  0  0  0  0  0999 V2000
   -8.8631   -0.5044    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731   -0.6211    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668   -0.8033    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -0.9302    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932   -0.8869    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -1.0050    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -0.9667   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.0926   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.0649   -1.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8571   -0.2859   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.8466   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.9951   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -2.8988   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -2.9761   -1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -4.1795   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.3439   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -1.1040   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    0.0331   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    0.8746   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.6712    0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3699   -0.5507    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    1.7733    1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6667    2.0478    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.3710    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.0401    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    1.2613    2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    3.4493    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    4.1739    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    3.8434   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    3.2167   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    2.6249   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    3.3628   -1.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.2747   -0.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308   -1.5098    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9860   -0.1174    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3145    0.1241    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152   -1.5149    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659    0.2846    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908   -1.7175    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8630    0.0614    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175   -1.0592    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -0.7557   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -1.1277    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.8417   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.0509   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -1.1986   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.0706   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -1.1147   -2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.5430   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2508    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -2.2555    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -3.7433   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -3.8684   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -4.3505   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -5.0579   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -3.1443   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.0280   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.4843   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.7543   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.9906    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -1.0507    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.7046    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    1.2358    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.2739    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    0.1900    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    1.6835    3.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    1.3175    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    4.0837    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    5.2962    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    4.2065   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    3.1834   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    1.1771   -0.0613 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  6
 21 61  1  0
 22 62  1  6
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 33 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.863  -0.504   0.997  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.373  -0.621   0.739  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.667  -0.803   2.047  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.200  -0.930   1.859  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.693  -0.887   0.639  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.258  -1.005   0.384  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.752  -0.967  -0.834  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308  -1.093  -1.014  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.647   0.065  -1.704  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.857  -0.286  -1.782  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -0.847  -0.491  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.820  -1.995  -0.377  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.278  -2.899  -1.357  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.450  -2.976  -1.946  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.371  -4.180  -2.960  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.663  -2.344  -1.866  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.053  -1.104  -1.846  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.282   0.033  -1.896  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.921   0.875  -0.925  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.342   0.671   0.415  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.370  -0.551   0.976  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.726   1.773   1.273  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.667   2.048   2.317  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.460   1.371   1.854  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.382   2.040   2.125  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.257   1.261   2.737  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.230   3.449   1.931  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.288   4.174   0.844  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.843  -0.519  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.817   3.217  -1.428  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.485   2.625  -1.312  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.553   3.363  -1.526  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.858   1.275  -0.988  0.00  0.00           N+0
HETATM   34  H   UNK     0      -9.331  -1.510   0.895  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.986  -0.117   2.018  0.00  0.00           H+0
HETATM   36  H   UNK     0      -9.315   0.124   0.217  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.215  -1.515   0.105  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.066   0.285   0.185  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.091  -1.718   2.526  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.863   0.061   2.696  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.518  -1.059   2.672  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.357  -0.756  -0.220  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.615  -1.128   1.258  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.413  -0.842  -1.678  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.126  -2.051  -1.563  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.823  -1.199  -0.005  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.963   0.071  -2.781  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.981  -1.115  -2.550  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.423   0.543  -2.173  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.876  -0.251   0.397  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.939  -2.256   0.709  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.568  -3.743  -1.660  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.599  -3.868  -3.671  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.302  -4.351  -3.459  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.142  -5.058  -2.339  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.510  -3.144  -1.777  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.200  -1.028  -1.886  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.877   0.484  -2.864  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.288   1.754  -1.113  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.450   0.991   0.442  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.144  -1.051   0.680  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.697   2.705   0.709  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.619   1.236   2.900  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.446   0.274   2.101  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.477   0.190   2.834  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.013   1.684   3.751  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.691   1.317   2.179  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.993   4.084   2.861  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.141   5.296   1.092  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.522   4.207  -0.917  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.272   3.183  -2.491  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.396   1.177  -0.061  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   33   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   50                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   53   54   55                                             
CONECT   16   14   17   56                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   59                                                  
CONECT   20   19   21   22   60                                             
CONECT   21   20   61                                                       
CONECT   22   20   23   24   62                                             
CONECT   23   22   63                                                       
CONECT   24   22   25   64                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   65   66   67                                             
CONECT   27   25   28   68                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    9   72                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   33                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

RDKit          3D

72 72  0  0  0  0  0  0  0  0999 V2000
   -8.8631   -0.5044    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731   -0.6211    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668   -0.8033    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -0.9302    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932   -0.8869    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -1.0050    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -0.9667   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.0926   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.0649   -1.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8571   -0.2859   -1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.8466   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.9951   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -2.8988   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -2.9761   -1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -4.1795   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.3439   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -1.1040   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    0.0331   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    0.8746   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.6712    0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3699   -0.5507    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    1.7733    1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6667    2.0478    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.3710    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.0401    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    1.2613    2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    3.4493    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    4.1739    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    3.8434   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    3.2167   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    2.6249   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    3.3628   -1.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.2747   -0.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308   -1.5098    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9860   -0.1174    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3145    0.1241    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152   -1.5149    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659    0.2846    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908   -1.7175    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8630    0.0614    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175   -1.0592    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -0.7557   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -1.1277    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.8417   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.0509   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -1.1986   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.0706   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -1.1147   -2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.5430   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2508    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -2.2555    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -3.7433   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -3.8684   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -4.3505   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -5.0579   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -3.1443   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.0280   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.4843   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.7543   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.9906    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -1.0507    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.7046    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    1.2358    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.2739    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    0.1900    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    1.6835    3.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    1.3175    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    4.0837    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    5.2962    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    4.2065   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    3.1834   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    1.1771   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₉NO₃

Average Mass

449.6350 Da

Monoisotopic Mass

449.29299 Da

IUPAC Name

(3Z,5Z,7Z,11Z,13Z,15Z,17Z)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dien-1-yl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

Traditional Name

(3Z,5Z,7Z,11Z,13Z,15Z,17Z)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dien-1-yl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

CAS Registry Number

Not Available

SMILES

CCC\C=C\C=C\CC1C\C=C/C=C(/C)\C=C/C=C\C(O)C(O)\C=C(\C)/C=C\C=C/C(=O)N1

InChI Identifier

InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)/b7-6+,9-8+,13-10-,17-11-,18-12-,21-14-,22-15-,24-16-,25-23-

InChI Key

QUZNSWBEDCHESP-CQIZNOOCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	19854930

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	5.59	ALOGPS
logP	5.13	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-0.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.13 m³·mol⁻¹	ChemAxon
Polarizability	52.93 Å³	ChemAxon
Number of Rings	1	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

Jorgensen H, Degnes KF, Dikiy A, Fjaervik E, Klinkenberg G, Zotchev SB: Insights into the evolution of macrolactam biosynthesis through cloning and comparative analysis of the biosynthetic gene cluster for a novel macrocyclic lactam, ML-449. Appl Environ Microbiol. 2010 Jan;76(1):283-93. doi: 10.1128/AEM.00744-09. Epub 2009 Oct 23. [PubMed:19854930 ]

Showing NP-Card for ML-449 (NP0008828)

MOL for NP0008828 (ML-449)

3D MOL for NP0008828 (ML-449)

3D SDF for NP0008828 (ML-449)

3D-SDF for NP0008828 (ML-449)

PDB for NP0008828 (ML-449)

3D PDB for NP0008828 (ML-449)

SMILES for NP0008828 (ML-449)

INCHI for NP0008828 (ML-449)

Structure for NP0008828 (ML-449)

3D Structure for NP0008828 (ML-449)