NP-MRD: Showing NP-Card for 11-O-demethyl-7-methoxypradimicinone II (NP0022962)

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Record Information

Version

2.0

Created at

2021-01-06 08:06:22 UTC

Updated at

2021-07-15 17:40:28 UTC

NP-MRD ID

NP0022962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-O-demethyl-7-methoxypradimicinone II

Provided By

NPAtlas

Description

11-O-demethyl-7-methoxypradimicinone II is found in Actinomadura and Actinomadura verrucosospora. Based on a literature review very few articles have been published on 11-O-Demethyl-7-methoxypradimicinone II.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105383D          

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     RDKit          3D

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M  END


  Mrv1652306242105383D          

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    4.7017   -2.9988   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.9799   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.1461   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -0.8416   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.1913   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    1.5967   -0.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2662    2.4794   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    2.2347    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    2.3634    1.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250    2.6889    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7583    0.8347   -0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.3176   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    2.2656    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    3.1724    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2652    3.9823    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    4.3509    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3019    2.0829    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222    1.2062    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    1.6971    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.3004    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -0.6058   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -3.2401    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -2.2772    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -3.8727    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    2.4526    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -2.9593   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -4.8917   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -3.4181    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -5.2006    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -4.2907   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -4.1324   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -2.8332   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -2.7785    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.9696    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.7061   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.0269   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    1.7959   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    3.1601   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    3.5035    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.5954   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    4.6887    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    6.2625   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542    3.7322    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3539    0.2634    0.1333 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 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
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  9  3  1  0  0  0  0
 29 14  1  0  0  0  0
 39 32  1  0  0  0  0
 40  4  1  0  0  0  0
 29  8  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  7 45  1  0  0  0  0
 10 46  1  6  0  0  0
 11 47  1  0  0  0  0
 12 48  1  1  0  0  0
 13 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  6  0  0  0
 23 56  1  0  0  0  0
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 23 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
 33 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C(C([H])=C2C(=C1O[H])C1=C(C(OC([H])([H])[H])=C3C(=O)C4=C(O[H])C([H])=C(O[H])C([H])=C4C(=O)C3=C1O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/t8-,21-,25-/m0/s1

> <INCHI_KEY>
LUUJABHWSNILKN-ZMZKXLKISA-N

> <FORMULA>
C28H23NO12

> <MOLECULAR_WEIGHT>
565.487

> <EXACT_MASS>
565.122025185

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
56.6219962699479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(10S,11S)-2,5,10,11,17,19-hexahydroxy-13-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
3.1917938463333333

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.89803366579362

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968296062110068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5487661223074234

> <JCHEM_POLAR_SURFACE_AREA>
231.14999999999995

> <JCHEM_REFRACTIVITY>
141.27199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(10S,11S)-2,5,10,11,17,19-hexahydroxy-13-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
   -4.3828   -2.9560    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -2.3335   -0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -1.3545   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -0.0392   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.8924    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.5259   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.4922    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.8091   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -1.7324   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -3.1246   -0.8163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2996   -3.9463   -0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -3.5795    0.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1531   -4.9198   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -2.7044   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -3.2039   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -2.3619   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -2.9988   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.9799   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.1461   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -0.8416   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.1913   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    1.5967   -0.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2662    2.4794   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    2.2347    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    2.3634    1.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250    2.6889    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -0.4775   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    0.8347   -0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.3176   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    2.2656    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    3.1724    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    2.6568    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    3.9823    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    4.3509    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    5.6957    0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    3.4598    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    2.0829    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222    1.2062    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    1.6971    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.3004    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -0.6058   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -3.2401    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -2.2772    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -3.8727    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    2.4526    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -2.9593   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -4.8917   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -3.4181    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -5.2006    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -4.2907   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -4.1324   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -2.8332   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -2.7785    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.9696    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.7061   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.0269   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    1.7959   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    3.1601   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    3.5035    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.5954   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    4.6887    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    6.2625   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542    3.7322    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3539    0.2634    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  2  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9  3  1  0
 29 14  1  0
 39 32  1  0
 40  4  1  0
 29  8  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  7 45  1  0
 10 46  1  6
 11 47  1  0
 12 48  1  1
 13 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 21 54  1  0
 22 55  1  6
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 28 60  1  0
 33 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  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      -4.383  -2.956   0.829  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.907  -2.333  -0.361  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.897  -1.355  -0.278  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.200  -0.039  -0.075  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.188   0.892   0.012  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.847   0.526  -0.101  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.055   1.492   0.011  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.564  -0.809  -0.308  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.609  -1.732  -0.397  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.226  -3.125  -0.816  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.300  -3.946  -0.975  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.164  -3.579   0.123  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.153  -4.920  -0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.020  -2.704  -0.099  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.275  -3.204  -0.140  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.364  -2.362  -0.254  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.702  -2.999  -0.289  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.189  -0.980  -0.331  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.348  -0.146  -0.292  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.480  -0.842  -0.414  0.00  0.00           O+0
HETATM   21  N   UNK     0       4.635   1.191  -0.155  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.082   1.597  -0.192  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.266   2.479  -1.390  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.442   2.235   1.082  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.591   2.363   1.980  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.725   2.689   1.275  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.894  -0.478  -0.298  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.758   0.835  -0.415  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.802  -1.318  -0.178  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.553   2.266   0.216  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.711   3.172   0.306  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.964   2.657   0.327  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.265   3.982   0.521  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.589   4.351   0.626  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.896   5.696   0.824  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.616   3.460   0.544  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.302   2.083   0.342  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.322   1.206   0.262  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.981   1.697   0.235  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.623   0.300   0.028  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.495  -0.606  -0.063  0.00  0.00           O+0
HETATM   42  H   UNK     0      -5.446  -3.240   0.623  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.317  -2.277   1.715  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.866  -3.873   1.109  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.093   2.453   0.168  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.694  -2.959  -1.823  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.146  -4.892  -0.727  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.560  -3.418   1.168  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.611  -5.201   0.853  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.409  -4.291  -0.081  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.567  -4.132  -0.276  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.197  -2.833  -1.266  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.327  -2.779   0.577  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.015   1.970   0.005  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.722   0.706  -0.331  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.224   3.027  -1.269  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.326   1.796  -2.284  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.389   3.160  -1.468  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.120   3.503   0.854  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.350   1.595  -0.605  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.459   4.689   0.586  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.033   6.263  -0.008  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.654   3.732   0.624  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.354   0.263   0.133  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   45                                                       
CONECT    8    6    9   29                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   12   46                                             
CONECT   11   10   47                                                       
CONECT   12   10   13   14   48                                             
CONECT   13   12   49                                                       
CONECT   14   12   15   29                                                  
CONECT   15   14   16   50                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   51   52   53                                             
CONECT   18   16   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   54                                                  
CONECT   22   21   23   24   55                                             
CONECT   23   22   56   57   58                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   59                                                       
CONECT   27   18   28   29                                                  
CONECT   28   27   60                                                       
CONECT   29   27   14    8                                                  
CONECT   30    5   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   61                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   62                                                       
CONECT   36   34   37   63                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   64                                                       
CONECT   39   37   40   32                                                  
CONECT   40   39   41    4                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    7                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
CONECT   61   33                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   38                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
   -4.3828   -2.9560    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -2.3335   -0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -1.3545   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -0.0392   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.8924    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.5259   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.4922    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.8091   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -1.7324   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -3.1246   -0.8163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2996   -3.9463   -0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -3.5795    0.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1531   -4.9198   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -2.7044   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -3.2039   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -2.3619   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -2.9988   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.9799   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.1461   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -0.8416   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.1913   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    1.5967   -0.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2662    2.4794   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    2.2347    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    2.3634    1.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250    2.6889    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -0.4775   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    0.8347   -0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.3176   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    2.2656    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    3.1724    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    2.6568    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    3.9823    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    4.3509    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957    5.6957    0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    3.4598    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    2.0829    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222    1.2062    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    1.6971    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.3004    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -0.6058   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -3.2401    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -2.2772    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -3.8727    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    2.4526    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -2.9593   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -4.8917   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -3.4181    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -5.2006    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -4.2907   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -4.1324   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -2.8332   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -2.7785    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.9696    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.7061   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.0269   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    1.7959   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    3.1601   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    3.5035    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.5954   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    4.6887    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    6.2625   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542    3.7322    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3539    0.2634    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  2  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9  3  1  0
 29 14  1  0
 39 32  1  0
 40  4  1  0
 29  8  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  7 45  1  0
 10 46  1  6
 11 47  1  0
 12 48  1  1
 13 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 21 54  1  0
 22 55  1  6
 23 56  1  0
 23 57  1  0
 23 58  1  0
 26 59  1  0
 28 60  1  0
 33 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({[(10S,11S)-2,5,10,11,17,19-hexahydroxy-13-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)propanoate	Generator

Chemical Formula

C₂₈H₂₃NO₁₂

Average Mass

565.4870 Da

Monoisotopic Mass

565.12203 Da

IUPAC Name

(2S)-2-{[(10S,11S)-2,5,10,11,17,19-hexahydroxy-13-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

Traditional Name

(2S)-2-{[(10S,11S)-2,5,10,11,17,19-hexahydroxy-13-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1,3(12),4,6,8,13,16,18,20-nonaen-6-yl]formamido}propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C(O)C2=C1[C@H](O)[C@@H](O)C1=CC(C)=C(C(=O)NC(C)C(O)=O)C(O)=C21

InChI Identifier

InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/t8?,21-,25-/m0/s1

InChI Key

LUUJABHWSNILKN-ZMZKXLKISA-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
Actinomadura	NPAtlas	8478259
Actinomadura verrucosospora	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.74	ALOGPS
logP	3.19	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.27 m³·mol⁻¹	ChemAxon
Polarizability	56.62 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA021272

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

389960

KEGG Compound ID

C06779

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441173

PDB ID

Not Available

ChEBI ID

719

Good Scents ID

Not Available

References

General References

Showing NP-Card for 11-O-demethyl-7-methoxypradimicinone II (NP0022962)

MOL for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

3D MOL for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

3D SDF for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

3D-SDF for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

PDB for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

3D PDB for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

SMILES for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

INCHI for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

Structure for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)

3D Structure for NP0022962 (11-O-demethyl-7-methoxypradimicinone II)