NP-MRD: Showing NP-Card for 3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 (NP0310158)

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Record Information

Version

2.0

Created at

2022-09-11 05:16:18 UTC

Updated at

2022-09-11 05:16:18 UTC

NP-MRD ID

NP0310158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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-[(1S,4R,7S,10S,13S,16S)-2,5,11,24-tetrahydroxy-10-[(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-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 cordifolia. Based on a literature review very few articles have been published on 3-[(1S,4R,7S,10S,13S,16S)-2,5,11,24-tetrahydroxy-10-[(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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112207162D          

 59 63  0  0  1  0            999 V2000
   -4.5521   -5.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -4.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -3.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -2.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5229   -3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -3.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -4.1806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0171   -4.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -4.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -5.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -3.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -3.9156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0527   -4.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -4.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -5.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -3.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8760   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6704   -1.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8728   -0.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -0.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.1332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8520    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -0.5659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -0.3915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1455    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -2.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -3.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -4.2395    0.0000 C   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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  4  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  4  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
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 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  1  0  0  0  0
 35 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 18 56  1  0  0  0  0
 56 57  2  0  0  0  0
  6 58  1  0  0  0  0
 58 59  2  0  0  0  0
  3 59  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    6.7273   -4.3561    3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990   -3.4793    2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -2.3743    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -2.1477    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885   -1.0686    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -0.1384    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    1.0279    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    0.7018   -1.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3885   -0.6579   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -1.6724   -1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.7703   -1.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -1.4081   -1.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1343   -2.1932   -2.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -2.2077   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -2.0687    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -3.0859   -0.5516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -4.3778    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -2.8216   -1.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8251   -4.0577   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -3.8258   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -3.3692    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046   -2.6110    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -2.3735    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9489    1.0237   -1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8600    1.5596   -0.3685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    2.4346    0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6540    3.9034    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    2.1382    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    0.8825    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    2.9555    0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    3.7135   -0.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4330    4.7774    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    5.5179    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    4.7373    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    3.5402    2.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1372   -1.5028    0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3614   -1.4876    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2518   -0.6241   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -2.4275   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -3.1840   -2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.6049   -3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112207162D          

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M  END
> <DATABASE_ID>
NP0310158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](CCC(O)=O)N=C(O)[C@@H](C)N=C(O)[C@@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H50N6O11/c1-23-37(52)45-30(16-18-36(50)51)41(56)46(3)31(19-25-7-12-28(58-6)13-8-25)39(54)44-24(2)40(55)48(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)49)21-32(38(53)43-23)47(4)42(33)57/h7-15,17,22-24,30-33,49H,16,18-21H2,1-6H3,(H,43,53)(H,44,54)(H,45,52)(H,50,51)/t23-,24+,30+,31+,32+,33+/m1/s1

> <INCHI_KEY>
JYSZOVOBXGDGIQ-YQPHQQCRSA-N

> <FORMULA>
C42H50N6O11

> <MOLECULAR_WEIGHT>
814.893

> <EXACT_MASS>
814.353756454

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
80.50456739799026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4R,7S,10S,13S,16S)-2,5,11,24-tetrahydroxy-10-[(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^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl]propanoic acid

> <JCHEM_LOGP>
1.905439552543577

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.730578894620863

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.272329871348048

> <JCHEM_PKA_STRONGEST_BASIC>
5.244321561558612

> <JCHEM_POLAR_SURFACE_AREA>
234.68999999999997

> <JCHEM_REFRACTIVITY>
213.31390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,7S,10S,13S,16S)-2,5,11,24-tetrahydroxy-10-[(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^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.497 -10.187   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.962  -8.719   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.923  -7.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.387  -6.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.348  -4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.844  -5.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.805  -4.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.301  -4.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.843  -5.980   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.890  -7.109   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.330  -6.329   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.859  -7.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.899  -8.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.647  -8.142   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.122  -9.607   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.674  -6.977   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.194  -5.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.192  -7.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.832  -8.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.212  -9.551   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.676  -8.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.154  -7.624   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.320  -8.562   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.855 -10.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.455 -10.584   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.351  -7.370   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.858  -5.652   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.465  -4.964   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.083  -3.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.282  -2.497   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.748  -2.966   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.969  -4.582   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.423  -5.087   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.512  -3.119   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.985  -3.531   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.371  -2.083   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.362  -0.905   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       2.860  -1.730   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.413  -0.249   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.457   0.883   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.904   0.077   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.443   1.546   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      -0.152  -1.056   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.670  -0.731   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.138   0.736   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.643   1.064   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.111   2.531   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.616   2.859   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.075   3.670   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.715  -1.872   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.217  -1.532   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -2.261  -3.354   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -0.758  -3.689   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       3.881  -4.593   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       2.408  -4.144   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.211  -6.121   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.704  -6.499   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.380  -6.777   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.419  -7.914   0.000  0.00  0.00           C+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   52                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   56                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    8   53                                                  
CONECT   53   52                                                            
CONECT   54   35   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   18   57                                                  
CONECT   57   56                                                            
CONECT   58    6   59                                                       
CONECT   59   58    3                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
3-[(1S,4R,7S,10S,13S,16S)-2,5,11,24-Tetrahydroxy-10-[(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

Chemical Formula

C₄₂H₅₀N₆O₁₁

Average Mass

814.8930 Da

Monoisotopic Mass

814.35376 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](CCC(O)=O)N=C(O)[C@@H](C)N=C(O)[C@@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1

InChI Identifier

InChI=1S/C42H50N6O11/c1-23-37(52)45-30(16-18-36(50)51)41(56)46(3)31(19-25-7-12-28(58-6)13-8-25)39(54)44-24(2)40(55)48(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)49)21-32(38(53)43-23)47(4)42(33)57/h7-15,17,22-24,30-33,49H,16,18-21H2,1-6H3,(H,43,53)(H,44,54)(H,45,52)(H,50,51)/t23-,24+,30+,31+,32+,33+/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.91	ChemAxon
pKa (Strongest Acidic)	0.27	ChemAxon
pKa (Strongest Basic)	5.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	213.31 m³·mol⁻¹	ChemAxon
Polarizability	80.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Rule of Five	No	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

57257023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14999349

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 (NP0310158)

MOL for NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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 NP0310158 (3-[(1s,4r,7s,10s,13s,16s)-2,5,11,24-tetrahydroxy-10-[(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)