NP-MRD: Showing NP-Card for 9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione (NP0264223)

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Record Information

Version

2.0

Created at

2022-09-08 07:40:27 UTC

Updated at

2022-09-08 07:40:27 UTC

NP-MRD ID

NP0264223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione

Description

Rhizonin A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Rhizonin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305182D          

 58 60  0  0  0  0            999 V2000
    4.0499   -3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499   -1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    5.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    3.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    4.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    4.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    0.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    3.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    2.1061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -2.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    0.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    3.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  2  0  0  0  0
  8 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  2  0  0  0  0
 34 43  1  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 56  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
    5.0387   -0.3099   -3.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -0.2846   -2.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -0.4865   -1.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5189   -1.8074   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.3207   -0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9331    0.9687   -0.9052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.2583   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    3.0413   -1.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    2.9038    0.5130 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4492    2.9874    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262    3.6945   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826    4.9390   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    5.1607   -1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    4.1056   -2.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089    3.1979   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    4.1390    0.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    5.3549    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    4.2062    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    5.2901    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    3.0716    1.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5092    2.7759    2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    3.4771    1.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1937   -1.2531   -0.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2603   -2.1785    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3169   -1.5006    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   -1.3936    2.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6578   -0.6892    2.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1411   -0.3944    1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4072   -0.8385    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -1.9822   -0.9852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -1.9454   -2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -2.6972   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -2.4291   -1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -3.7684    0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3570   -4.9608   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -5.3668   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -6.1294    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5488    0.3061   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -2.6677   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -1.8913   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -1.8246   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -1.1299   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.8984   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    2.2331    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    3.4322    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    1.9208    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    5.7007    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3084    1.6003   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7050    3.0616   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.0825    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.4556   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -2.7616   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -2.9373    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -1.8088    3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305182D          

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M  END
> <DATABASE_ID>
NP0264223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC2=COC=C2)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC2=COC=C2)N(C)C(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N7O9/c1-13-26(8)35-39(53)44-33(24(4)5)38(52)45-34(25(6)7)42(56)49(12)31(19-28-14-16-57-21-28)36(50)43-30(18-23(2)3)41(55)47(10)27(9)40(54)48(11)32(37(51)46-35)20-29-15-17-58-22-29/h14-17,21-27,30-35H,13,18-20H2,1-12H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51)

> <INCHI_KEY>
MHYASXKHPXOUMD-UHFFFAOYSA-N

> <FORMULA>
C42H65N7O9

> <MOLECULAR_WEIGHT>
812.007

> <EXACT_MASS>
811.484376713

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
86.04569815219192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(butan-2-yl)-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.8697034770000007

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.035675956157117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.541078553938899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5515782704974592

> <JCHEM_POLAR_SURFACE_AREA>
203.61

> <JCHEM_REFRACTIVITY>
215.29810000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,21-bis(furan-3-ylmethyl)-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.560  -5.819   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.024  -5.343   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.024  -3.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.560  -3.327   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.654  -4.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.114  -4.573   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.026  -3.484   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.752  -4.999   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.817  -6.112   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.220   9.645   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.756   9.759   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.339   8.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.164   7.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.854   8.149   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.429   7.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.221   6.040   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.205   5.457   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.422   6.400   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.055   4.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.847   5.817   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.065   6.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.889  -6.403   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.477  -4.919   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.014  -4.534   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.093  -5.632   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.250  -1.366   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.825  -1.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.617  -3.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.091   2.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.873   3.212   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.081   4.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.461  -1.229   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.679  -0.286   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.104  -0.869   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.322   0.074   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.037   7.127   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.689   2.183   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.471   1.239   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       0.828   0.880   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.045   1.823   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.838   3.348   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       0.412   3.931   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       5.312  -2.395   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       6.805  -2.452   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       2.226  -5.207   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       1.557  -3.820   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.026  -3.115   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.212  -4.031   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      -0.182  -1.589   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -1.607  -1.006   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.815   0.520   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.597   1.463   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.805   2.989   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.231   3.571   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.448   2.629   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      -3.240   1.103   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -2.438   5.097   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -3.864   5.680   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8                                                            
CONECT   10   11   14                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   57                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17                                                            
CONECT   19   20   41                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28   50                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   29   31   55                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   38                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34                                                            
CONECT   36   20                                                            
CONECT   37   38                                                            
CONECT   38   33   37   40                                                  
CONECT   39   40                                                            
CONECT   40   38   39   41                                                  
CONECT   41   19   40   42                                                  
CONECT   42   17   41                                                       
CONECT   43    7   34   44                                                  
CONECT   44   43                                                            
CONECT   45    8   46                                                       
CONECT   46   23   45   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   27   49   51                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   53   55   57                                                  
CONECT   55   30   54   56                                                  
CONECT   56   51   55                                                       
CONECT   57   16   54   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
Rhizonin a	MeSH

Chemical Formula

C₄₂H₆₅N₇O₉

Average Mass

812.0070 Da

Monoisotopic Mass

811.48438 Da

IUPAC Name

18-(butan-2-yl)-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

9,21-bis(furan-3-ylmethyl)-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC2=COC=C2)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC2=COC=C2)N(C)C(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C42H65N7O9/c1-13-26(8)35-39(53)44-33(24(4)5)38(52)45-34(25(6)7)42(56)49(12)31(19-28-14-16-57-21-28)36(50)43-30(18-23(2)3)41(55)47(10)27(9)40(54)48(11)32(37(51)46-35)20-29-15-17-58-22-29/h14-17,21-27,30-35H,13,18-20H2,1-12H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51)

InChI Key

MHYASXKHPXOUMD-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
Furan
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.39	ALOGPS
logP	2.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	203.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	215.3 m³·mol⁻¹	ChemAxon
Polarizability	86.05 Å³	ChemAxon
Number of Rings	3	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

HMDB0030525

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002397

KNApSAcK ID

C00024796

Chemspider ID

143417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione (NP0264223)

MOL for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D MOL for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D SDF for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D-SDF for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

PDB for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D PDB for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

SMILES for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

INCHI for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

Structure for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D Structure for NP0264223 (9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)