NP-MRD: Showing NP-Card for (2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione (NP0260637)

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Record Information

Version

2.0

Created at

2022-09-08 02:51:48 UTC

Updated at

2022-09-08 02:51:49 UTC

NP-MRD ID

NP0260637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione

Description

(2S,5R,8S,11S,14S,15R)-4,13,17-trihydroxy-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-2,11-bis(propan-2-yl)-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]Henicosa-1(21),3,12,16,18-pentaene-7,10-dione belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione is found in Moorea bouillonii. Based on a literature review very few articles have been published on (2S,5R,8S,11S,14S,15R)-4,13,17-trihydroxy-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-2,11-bis(propan-2-yl)-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]Henicosa-1(21),3,12,16,18-pentaene-7,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204512D          

 56 59  0  0  1  0            999 V2000
    1.2223   -3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2402   -0.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.5990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    2.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    1.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9840    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    5.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    6.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6993    4.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    2.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9435    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260    4.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    4.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    0.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6067   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.3386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8914   -2.0717    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  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
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 52 53  2  0  0  0  0
 53 54  1  4  0  0  0
 53 55  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  1  1  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
    7.0730    0.7317    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    0.2797    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -0.2434   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -0.7065   -0.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6025   -1.7519    0.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.0166    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -3.8189    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -3.7503   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -4.7409   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -5.1255   -2.3049 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -4.0239   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -3.4192   -0.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -3.6490   -1.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0603   -3.8430   -3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -3.5292   -3.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -5.2812   -3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.3701   -1.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.6537   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.5350    1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.7239   -0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1184   -0.4720    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -1.6636    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001   -2.0917    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940   -3.1610    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -3.8797    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0816   -3.4765    2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -2.3858    2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    0.4282   -1.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0023    3.4444   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    4.3470   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    3.9986   -2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    4.8086   -3.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    6.0586   -3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5111    6.4408   -2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    5.6184   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9305    2.6531    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.4014    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    0.6681    3.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    1.1907    2.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2715    1.2114    3.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    0.1194    4.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3455   -3.8469    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -5.1631   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9837   -3.2553   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0796   -5.3684   -4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 74  1  0
M  END


  Mrv1652309082204512D          

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    5.2537    4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    2.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 28 29  2  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 39 42  1  0  0  0  0
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 36 43  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
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 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  4  0  0  0
 53 55  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0260637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H]1N=C(O)C2=CSC(=N2)[C@@H](N=C(O)[C@@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H](N=C(O)[C@H]1C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H58N6O7S/c1-11-12-31-26(6)37(49)46-36(25(4)5)42(53)48(8)34(22-28-15-19-30(55-10)20-16-28)41(52)47(7)33(21-27-13-17-29(54-9)18-14-27)39(51)45-35(24(2)3)40-44-32(23-56-40)38(50)43-31/h13-20,23-26,31,33-36H,11-12,21-22H2,1-10H3,(H,43,50)(H,45,51)(H,46,49)/t26-,31+,33+,34-,35-,36-/m0/s1

> <INCHI_KEY>
KLPNJQKYFZVGOK-GLMMOMNDSA-N

> <FORMULA>
C42H58N6O7S

> <MOLECULAR_WEIGHT>
791.02

> <EXACT_MASS>
790.408769406

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.63583378700199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,8S,11S,14S,15R)-4,13,17-trihydroxy-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-2,11-bis(propan-2-yl)-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione

> <JCHEM_LOGP>
6.9372802399884295

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.0582485317456145

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.323913006895686

> <JCHEM_PKA_STRONGEST_BASIC>
3.483087169309301

> <JCHEM_POLAR_SURFACE_AREA>
169.73999999999998

> <JCHEM_REFRACTIVITY>
216.2725

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11S,14S,15R)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.282  -6.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.085  -5.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.349  -3.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.152  -2.426   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.315  -0.964   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.874  -0.420   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.413  -1.265   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.947   1.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.192   0.213   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.439   1.118   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       3.403   2.902   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.432   1.525   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.941   2.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.235   4.198   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.067   5.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.697   4.271   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.773   4.126   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.311   4.054   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.018   2.685   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.143   5.350   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.437   6.718   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.269   8.014   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.562   9.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.394  10.679   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.932  10.606   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.764  11.902   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.058  13.271   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.639   9.238   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.807   7.942   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.682   5.277   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      10.513   6.574   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.388   3.909   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.675   4.755   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.556   2.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.095   2.541   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.926   3.837   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.220   5.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.052   6.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.590   6.429   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.422   7.725   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.960   7.652   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.296   5.060   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.465   3.764   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      10.263   1.245   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      11.801   1.172   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.431  -0.051   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.137  -1.420   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.893   0.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.599  -1.347   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.767  -2.643   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.801  -2.310   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       7.061  -1.275   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       5.523  -1.203   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.816   0.166   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.691  -2.499   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.397  -3.867   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   55                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   22                                                       
CONECT   30   20   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   36                                                       
CONECT   44   34   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    4   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₈N₆O₇S

Average Mass

791.0200 Da

Monoisotopic Mass

790.40877 Da

IUPAC Name

Traditional Name

(2S,5R,8S,11S,14S,15R)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione

CAS Registry Number

Not Available

SMILES

CCC[C@H]1N=C(O)C2=CSC(=N2)[C@@H](N=C(O)[C@@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H](N=C(O)[C@H]1C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C42H58N6O7S/c1-11-12-31-26(6)37(49)46-36(25(4)5)42(53)48(8)34(22-28-15-19-30(55-10)20-16-28)41(52)47(7)33(21-27-13-17-29(54-9)18-14-27)39(51)45-35(24(2)3)40-44-32(23-56-40)38(50)43-31/h13-20,23-26,31,33-36H,11-12,21-22H2,1-10H3,(H,43,50)(H,45,51)(H,46,49)/t26-,31+,33+,34-,35-,36-/m0/s1

InChI Key

KLPNJQKYFZVGOK-GLMMOMNDSA-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
Moorea bouillonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Thiazole
Tertiary carboxylic acid amide
Azole
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	6.94	ChemAxon
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	3.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	169.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	216.27 m³·mol⁻¹	ChemAxon
Polarizability	85.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163185012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione (NP0260637)

MOL for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

3D MOL for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

3D SDF for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

3D-SDF for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

PDB for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

3D PDB for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

SMILES for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

INCHI for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

Structure for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)

3D Structure for NP0260637 ((2s,5r,8s,11s,14s,15r)-4,13,17-trihydroxy-2,11-diisopropyl-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-15-propyl-20-thia-3,6,9,12,16,21-hexaazabicyclo[16.2.1]henicosa-1(21),3,12,16,18-pentaene-7,10-dione)