NP-MRD: Showing NP-Card for 3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione (NP0192863)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 10:10:22 UTC

Updated at

2022-09-04 10:10:22 UTC

NP-MRD ID

NP0192863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione

Description

3-Benzyl-21,24-bis(butan-2-yl)-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Triaconta-4,13,22,25-tetraene-2,11,20-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione is found in Stylissa massa. 3-Benzyl-21,24-bis(butan-2-yl)-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Triaconta-4,13,22,25-tetraene-2,11,20-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504522D          

 60 65  0  0  0  0            999 V2000
    6.3285   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7145    4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3152    3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231    3.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434    5.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    6.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    7.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    8.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    7.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.9386    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 18 19  2  0  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
 18 23  1  0  0  0  0
 16 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  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
   -5.4329   -2.1239   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -3.2380   -2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -2.7528   -1.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7996   -2.1965   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990   -1.7915   -1.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2204   -2.4343   -1.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749   -2.7631   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.0407   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -1.9562   -0.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2264   -0.5112   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    0.0847   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.8633   -2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -1.6582   -1.8470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.9901   -1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -2.3063   -3.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -2.0034   -0.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1760   -3.2940   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -4.5032   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -5.2207   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -6.3212   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -6.7305   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -6.0169    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -4.9213    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -0.9004   -0.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.3054   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.6802   -1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    1.2228   -1.6773 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2614    1.3664   -3.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    2.4361   -3.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    3.1123   -2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    2.5768   -1.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    3.2227   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    4.3937   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.6856    1.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6988    2.5871    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.0738    3.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    2.8994    4.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    2.3856    5.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    1.0375    5.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.5238    7.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    0.2060    4.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.7071    3.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    3.5571    1.8760 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    3.4115    2.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    4.4404    2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    2.1466    1.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1523    1.1837    2.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    1.5413    4.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    2.4548    3.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.2497    2.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    2.1343    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    2.7204    1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    1.3505    0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2791    2.2325   -0.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5978    3.5753   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907    1.6707   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    2.6238   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    0.0571    0.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.2316    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -2.0668    1.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327   -2.5809   -4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -1.3080   -2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -1.6734   -4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -4.0447   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -3.7006   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -3.6532   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455   -2.9430   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -2.0815    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185   -1.2745   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.0290   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -2.7566   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.3047    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -0.4112    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.0077   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    1.1277   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    0.1127   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -1.5050   -3.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -0.2343   -3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -2.0022    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -3.3418    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -3.4395   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -4.9504   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -6.8847   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -7.5935   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -6.3523    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -4.3482    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -1.0571    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.8591   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    0.3886   -3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.7084   -3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685    1.9766   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    3.1438   -4.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    2.9873   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    4.2010   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    1.6857    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    3.5975    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    1.9131    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    3.9713    4.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    3.0788    6.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1976    7.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.8636    4.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    0.0425    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    4.4165    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    1.7803    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    0.1329    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    1.3405    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    0.6397    4.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    2.0569    4.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    2.1250    4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    3.5102    4.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.3966   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838    2.4006    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    4.3813   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136    3.8000    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    3.6025   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.4085   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    0.7379   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835    3.6782   -2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692    2.3210   -3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    2.5456   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    0.0552    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 34 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 58  1  0
 58 59  1  0
 59 60  2  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 59  5  1  0
 13  9  1  0
 23 18  1  0
 31 27  1  0
 42 36  1  0
 50 46  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  1
  4 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  6
  6 71  1  0
  9 72  1  1
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 16 79  1  1
 17 80  1  0
 17 81  1  0
 19 82  1  0
 20 83  1  0
 21 84  1  0
 22 85  1  0
 23 86  1  0
 24 87  1  0
 27 88  1  1
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 34 95  1  6
 35 96  1  0
 35 97  1  0
 37 98  1  0
 38 99  1  0
 40100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 46104  1  6
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 53111  1  6
 58121  1  0
 54112  1  1
 55113  1  0
 55114  1  0
 55115  1  0
 56116  1  0
 56117  1  0
 57118  1  0
 57119  1  0
 57120  1  0
M  END


  Mrv1533004171504522D          

 60 65  0  0  0  0            999 V2000
    6.3285   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5345    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7145    4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3152    3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231    3.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434    5.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    6.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    7.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    7.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    8.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    7.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.9386    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 18 19  2  0  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
 18 23  1  0  0  0  0
 16 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  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(NC1=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H61N7O8/c1-5-27(3)37-42(57)49-38(28(4)6-2)45(60)52-24-12-16-35(52)40(55)47-33(26-30-18-20-31(53)21-19-30)44(59)50-22-10-15-34(50)39(54)46-32(25-29-13-8-7-9-14-29)43(58)51-23-11-17-36(51)41(56)48-37/h7-9,13-14,18-21,27-28,32-38,53H,5-6,10-12,15-17,22-26H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)

> <INCHI_KEY>
LNXDZKNDLBCPBR-UHFFFAOYSA-N

> <FORMULA>
C45H61N7O8

> <MOLECULAR_WEIGHT>
828.024

> <EXACT_MASS>
827.458161952

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.02752175752074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-21,24-bis(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triacontane-2,5,11,14,20,23,26-heptone

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.735578938000002

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.733491958878405

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500936763329733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.771240444879706

> <JCHEM_POLAR_SURFACE_AREA>
197.55999999999997

> <JCHEM_REFRACTIVITY>
222.56120000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triacontane-2,5,11,14,20,23,26-heptone

> <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      11.813  -1.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.353  -1.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.102  -0.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.641  -0.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.310   1.217   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.059   2.563   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.585   2.358   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.171   0.934   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.526   3.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.062   3.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.425   5.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.170   5.567   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.940   5.002   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      17.052   6.067   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.592   6.115   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.686   7.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.798   8.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.276   8.198   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.388   9.263   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.867   8.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.234   7.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.122   6.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.643   6.702   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      15.207   7.993   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      15.067   9.527   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.326  10.414   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.669  10.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.214  11.644   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.674  11.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.094  10.855   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.411   9.285   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.125  10.132   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.736  11.622   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.748   9.441   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.462  10.288   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.553  11.826   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.267  12.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.357  14.210   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.734  14.900   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.824  16.438   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.020  14.053   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.929  12.516   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.658   7.904   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       8.194   7.427   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.048   8.456   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.875   5.920   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.542   5.149   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.864   3.643   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.964   3.428   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       9.021   4.891   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       8.481   3.448   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.115   2.738   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.460   2.260   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      10.979   2.514   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      11.771   1.193   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.022  -0.153   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.921   0.818   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.900  -0.371   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.402   0.564   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.422   1.752   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   34   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54    5   56                                                  
CONECT   56   55                                                            
CONECT   57   53   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₁N₇O₈

Average Mass

828.0240 Da

Monoisotopic Mass

827.45816 Da

IUPAC Name

3-benzyl-21,24-bis(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triacontane-2,5,11,14,20,23,26-heptone

Traditional Name

3-benzyl-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triacontane-2,5,11,14,20,23,26-heptone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(NC1=O)C(C)CC

InChI Identifier

InChI=1S/C45H61N7O8/c1-5-27(3)37-42(57)49-38(28(4)6-2)45(60)52-24-12-16-35(52)40(55)47-33(26-30-18-20-31(53)21-19-30)44(59)50-22-10-15-34(50)39(54)46-32(25-29-13-8-7-9-14-29)43(58)51-23-11-17-36(51)41(56)48-37/h7-9,13-14,18-21,27-28,32-38,53H,5-6,10-12,15-17,22-26H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)

InChI Key

LNXDZKNDLBCPBR-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
Stylissa massa	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
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen 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	2.92	ALOGPS
logP	2.74	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	222.56 m³·mol⁻¹	ChemAxon
Polarizability	87.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

75069325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione (NP0192863)

MOL for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D MOL for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D SDF for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D-SDF for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

PDB for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D PDB for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

SMILES for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

INCHI for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

Structure for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)

3D Structure for NP0192863 (3-benzyl-5,14,23,26-tetrahydroxy-12-[(4-hydroxyphenyl)methyl]-21,24-bis(sec-butyl)-1,4,10,13,19,22,25-heptaazatetracyclo[25.3.0.0⁶,¹⁰.0¹⁵,¹⁹]triaconta-4,13,22,25-tetraene-2,11,20-trione)