NP-MRD: Showing NP-Card for 3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid (NP0249002)

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Record Information

Version

2.0

Created at

2022-09-07 11:26:33 UTC

Updated at

2022-09-07 11:26:34 UTC

NP-MRD ID

NP0249002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid

Description

3-{2,5,11,24-Tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-7-yl}propanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid is found in Rubia yunnanensis. 3-{2,5,11,24-Tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-7-yl}propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519432D          

 60 64  0  0  0  0            999 V2000
   -1.1265    6.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    5.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    4.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    1.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -1.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -0.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5663   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -2.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8238   -1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236   -0.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2237   -0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5420    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    2.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    3.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    0.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    4.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    4.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 34 57  2  0  0  0  0
 29 57  1  0  0  0  0
  6 58  1  0  0  0  0
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  3 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
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    9.1889   -2.2898   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617   -1.6194   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   -0.3774   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547    0.2771   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.3056   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.3083   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -0.0096   -0.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6172   -2.3136    0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.9410   -0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -1.4427   -0.6043 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1979   -2.0361    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -1.8596    1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6838   -2.4268    0.2941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1793   -3.7557   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2216   -1.5314   -2.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2742    2.7976    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    3.6239    3.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6049    4.3300   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4467   -0.6484   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171519432D          

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M  END
> <DATABASE_ID>
NP0249002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2N(C)C(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C3CC4=CC=C(O)C(OC5=CC=C(CC(N(C)C(=O)C(C)NC2=O)C(=O)N3C)C=C5)=C4)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H50N6O12/c1-22-37(53)45-28(13-16-36(51)52)41(57)46(3)29(18-25-10-15-34(59-6)33(50)20-25)39(55)44-23(2)40(56)48(5)31-17-24-7-11-27(12-8-24)60-35-21-26(9-14-32(35)49)19-30(38(54)43-22)47(4)42(31)58/h7-12,14-15,20-23,28-31,49-50H,13,16-19H2,1-6H3,(H,43,54)(H,44,55)(H,45,53)(H,51,52)

> <INCHI_KEY>
TYSYMXAEZUPUSF-UHFFFAOYSA-N

> <FORMULA>
C42H50N6O12

> <MOLECULAR_WEIGHT>
830.892

> <EXACT_MASS>
830.348671074

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.90560918318417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{24-hydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-7-yl}propanoic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
0.8299820689999986

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.408159736782075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995081859136617

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5480778891350613

> <JCHEM_POLAR_SURFACE_AREA>
244.44999999999996

> <JCHEM_REFRACTIVITY>
213.7297

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{24-hydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-7-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.103  11.255   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.731  10.556   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.651   9.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.721   8.318   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.801   6.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.491   5.942   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.411   4.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.961   3.704   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.968   2.159   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.369   1.518   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.208   1.151   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.633   1.733   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.074  -0.392   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.370  -1.222   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.738  -0.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.035  -1.346   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.964  -2.884   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.403  -0.639   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.270  -1.157   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.541  -2.681   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.308  -3.603   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.924  -3.371   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.094  -4.901   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.119  -2.395   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.514  -3.035   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.558  -4.575   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.882  -2.308   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.765  -3.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.318  -4.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.004  -2.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.050  -1.432   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.487  -1.934   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.551  -0.820   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.052  -3.343   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.241  -2.188   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.484  -0.577   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.078   0.887   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.149   2.187   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.571   2.094   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.961   2.542   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.414   2.076   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.992   2.768   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.865   1.719   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.413   4.210   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.534   5.266   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.007   4.873   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.930   6.411   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       3.674   4.075   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       2.215   4.605   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.004   6.130   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.607   0.677   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.098   0.980   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       6.855  -0.695   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       5.360  -0.326   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.999   0.678   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.949  -0.515   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.871  -4.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.863   6.641   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.943   8.179   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.315   8.879   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   53                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   57                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   57                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   56                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   55                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   51                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    8   50                                                  
CONECT   50   49                                                            
CONECT   51   41   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   27   54                                                  
CONECT   54   53                                                            
CONECT   55   39   56                                                       
CONECT   56   55   36                                                       
CONECT   57   34   29                                                       
CONECT   58    6   59                                                       
CONECT   59   58    3   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Value	Source
3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2,.1,]tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-7-yl}propanoate	Generator
3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-7-yl}propanoate	Generator

Chemical Formula

C₄₂H₅₀N₆O₁₂

Average Mass

830.8920 Da

Monoisotopic Mass

830.34867 Da

IUPAC Name

3-{24-hydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-7-yl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2N(C)C(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C3CC4=CC=C(O)C(OC5=CC=C(CC(N(C)C(=O)C(C)NC2=O)C(=O)N3C)C=C5)=C4)C=C1O

InChI Identifier

InChI=1S/C42H50N6O12/c1-22-37(53)45-28(13-16-36(51)52)41(57)46(3)29(18-25-10-15-34(59-6)33(50)20-25)39(55)44-23(2)40(56)48(5)31-17-24-7-11-27(12-8-24)60-35-21-26(9-14-32(35)49)19-30(38(54)43-22)47(4)42(31)58/h7-12,14-15,20-23,28-31,49-50H,13,16-19H2,1-6H3,(H,43,54)(H,44,55)(H,45,53)(H,51,52)

InChI Key

TYSYMXAEZUPUSF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rubia yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Oxyneolignan skeleton
Macrolactam
Diaryl ether
Alpha-amino acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Polyol
Carboxylic acid
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.15	ALOGPS
logP	0.83	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	244.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	213.73 m³·mol⁻¹	ChemAxon
Polarizability	81.91 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75969082

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid (NP0249002)

MOL for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

3D MOL for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

3D SDF for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

3D-SDF for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

PDB for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

3D PDB for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

SMILES for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

INCHI for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

Structure for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)

3D Structure for NP0249002 (3-{2,5,11,24-tetrahydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoic acid)