NP-MRD: Showing NP-Card for Parnafungin B2 (NP0007742)

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Record Information

Version

2.0

Created at

2020-12-09 04:32:19 UTC

Updated at

2021-07-15 16:58:25 UTC

NP-MRD ID

NP0007742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Parnafungin B2

Provided By

NPAtlas

Description

Parnafungin B2 is found in Fusarium larvarum and Microcera larvarum. Based on a literature review very few articles have been published on methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0²⁰,²⁴]Tetracosa-1(24),2,10,12,14,20,22-heptaene-5-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119023D          

 50 55  0  0  0  0            999 V2000
   -1.4581    2.0391    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.3914    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.8172    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    0.8871    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    0.1541    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4632    0.2083    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.7509   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -2.0780   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.1544   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -4.4688   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.9066   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -1.5952   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.5405   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.8118   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.9195   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.1543   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    3.2900   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    2.1790   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    1.8597   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    2.6764   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.5580   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.0228   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9638   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.3913   -0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4890   -2.2731    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -3.5770    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -1.2591    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.4760    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -2.5519    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -0.4523   -0.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0447    0.8195   -0.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5646    0.8479   -0.9898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.2430   -2.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.6567    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    1.3347    4.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    2.7781    3.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -4.9455   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -3.7598   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.8742   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    4.0452   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    4.2696   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.8983   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.9410    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -3.9706    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -0.2632    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.8813   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.2154   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    1.6359   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    1.9374   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.4095   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 25  1  0  0  0  0
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 27  5  1  0  0  0  0
 32  5  1  0  0  0  0
 13  7  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 23 18  2  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 15 39  1  0  0  0  0
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 17 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  6  0  0  0
 33 50  1  0  0  0  0
M  END

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -1.4581    2.0391    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.3914    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.8172    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    0.8871    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    0.1541    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4632    0.2083    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.7509   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -2.0780   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.1544   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -4.4688   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6645   -1.5952   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.5405   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.8118   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.9195   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.1543   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    3.2900   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    2.1790   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    1.8597   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    2.6764   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.5580   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.0228   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9638   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.3913   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.2731    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -3.5770    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5149    4.0452   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    4.2696   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.8983   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4007   -3.9706    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3298   -0.8813   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.2154   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    1.6359   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    1.9374   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.4095   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
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 33 50  1  0
M  END


  Mrv1652306242119023D          

 50 55  0  0  0  0            999 V2000
   -1.4581    2.0391    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.3914    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.8172    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    0.8871    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    0.1541    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4632    0.2083    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.7509   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -2.0780   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.1544   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -4.4688   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.9066   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -1.5952   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.5405   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.8118   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.9195   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.1543   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    3.2900   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    2.1790   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    1.8597   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    2.6764   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.5580   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.0228   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9638   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.3913   -0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0447    0.8195   -0.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5646    0.8479   -0.9898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.2430   -2.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.6567    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4083   -4.9455   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4855    1.8742   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    4.0452   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    4.2696   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.8983   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4252   -0.2632    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.8813   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.2154   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    1.6359   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    1.9374   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.4095   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27  5  1  0  0  0  0
 32  5  1  0  0  0  0
 13  7  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 23 18  2  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  6  0  0  0
 33 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C(O[H])=C1C(=O)C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]1(O3)C(=O)OC([H])([H])[H])C1=C([H])C([H])=C([H])C3=C1N(OC3=O)C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H17NO9/c1-31-22(30)23-14(27)6-5-12(25)17(23)19(28)16-13(26)7-9-8-24-18-10(15(9)20(16)32-23)3-2-4-11(18)21(29)33-24/h2-4,7,14,26-28H,5-6,8H2,1H3/t14-,23-/m0/s1

> <INCHI_KEY>
VKIBJBJCHRTKAT-PSLXWICFSA-N

> <FORMULA>
C23H17NO9

> <MOLECULAR_WEIGHT>
451.387

> <EXACT_MASS>
451.090331131

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.35831159087914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.0^{2,15}.0^{3,12}.0^{5,10}.0^{20,24}]tetracosa-1(23),2,10,12,14,20(24),21-heptaene-5-carboxylate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.5468712836666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.53162164488702

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.107698049840569

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4047976040611863

> <JCHEM_POLAR_SURFACE_AREA>
142.83

> <JCHEM_REFRACTIVITY>
122.48669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.0^{2,15}.0^{3,12}.0^{5,10}.0^{20,24}]tetracosa-1(23),2,10,12,14,20(24),21-heptaene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -1.4581    2.0391    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.3914    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.8172    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    0.8871    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    0.1541    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4632    0.2083    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.7509   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -2.0780   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.1544   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -4.4688   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.9066   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -1.5952   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.5405   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.8118   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.9195   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.1543   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    3.2900   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    2.1790   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    1.8597   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    2.6764   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.5580   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.0228   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9638   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.3913   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.2731    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -3.5770    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -1.2591    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.4760    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -2.5519    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -0.4523   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.8195   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    0.8479   -0.9898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.2430   -2.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.6567    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    1.3347    4.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    2.7781    3.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -4.9455   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -3.7598   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.8742   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    4.0452   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    4.2696   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.8983   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.9410    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -3.9706    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -0.2632    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.8813   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.2154   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    1.6359   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    1.9374   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.4095   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 27  5  1  0
 32  5  1  0
 13  7  1  0
 23 14  1  0
 24 12  1  0
 23 18  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 10 37  1  0
 11 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  1  0
 30 45  1  0
 30 46  1  0
 31 47  1  0
 31 48  1  0
 32 49  1  6
 33 50  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.458   2.039   3.425  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.203   1.391   2.190  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.212   0.817   1.419  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.373   0.887   1.850  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.850   0.154   0.129  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.463   0.208   0.022  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.438  -0.751  -0.023  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.028  -2.078  -0.009  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.823  -3.154  -0.053  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.415  -4.469  -0.041  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.201  -2.907  -0.114  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.664  -1.595  -0.128  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.773  -0.541  -0.082  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.287   0.812  -0.098  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.489   1.920  -0.056  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.115   3.154  -0.078  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.486   3.290  -0.139  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.295   2.179  -0.181  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.634   1.860  -0.243  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.580   2.676  -0.282  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.723   0.558  -0.254  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.555  -0.023  -0.205  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.676   0.964  -0.160  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.129  -1.391  -0.193  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.489  -2.273   0.061  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.993  -3.577   0.066  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.313  -1.259   0.118  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.757  -1.476   0.119  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.226  -2.552   0.566  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.680  -0.452  -0.396  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.045   0.820  -0.798  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.565   0.848  -0.990  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.254   0.243  -2.228  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.389   2.657   3.258  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.644   1.335   4.253  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.664   2.778   3.647  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.408  -4.946  -0.006  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.860  -3.760  -0.148  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.486   1.874  -0.011  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.515   4.045  -0.046  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.985   4.270  -0.156  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.477  -1.898  -1.144  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.643  -1.941   0.629  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.401  -3.971   0.911  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.425  -0.263   0.437  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.330  -0.881  -1.223  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.522   1.215  -1.761  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.315   1.636  -0.054  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.272   1.937  -1.053  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.974  -0.410  -2.423  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   27   32                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   37                                                       
CONECT   11    9   12   38                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   14   18                                                  
CONECT   24   22   12   42   43                                             
CONECT   25    8   26   27                                                  
CONECT   26   25   44                                                       
CONECT   27   25   28    5                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   45   46                                             
CONECT   31   30   32   47   48                                             
CONECT   32   31   33    5   49                                             
CONECT   33   32   50                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
CONECT   45   30                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

RDKit          3D

50 55  0  0  0  0  0  0  0  0999 V2000
   -1.4581    2.0391    3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.3914    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.8172    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    0.8871    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    0.1541    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4632    0.2083    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.7509   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -2.0780   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -3.1544   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -4.4688   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.9066   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -1.5952   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.5405   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.8118   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.9195   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.1543   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    3.2900   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    2.1790   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    1.8597   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    2.6764   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.5580   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.0228   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9638   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.3913   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.2731    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -3.5770    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -1.2591    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.4760    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -2.5519    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -0.4523   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.8195   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    0.8479   -0.9898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2537    0.2430   -2.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.6567    3.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    1.3347    4.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    2.7781    3.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -4.9455   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -3.7598   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.8742   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    4.0452   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    4.2696   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.8983   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.9410    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -3.9706    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -0.2632    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.8813   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.2154   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    1.6359   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    1.9374   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.4095   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  8 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 27  5  1  0
 32  5  1  0
 13  7  1  0
 23 14  1  0
 24 12  1  0
 23 18  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 10 37  1  0
 11 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  1  0
 30 45  1  0
 30 46  1  0
 31 47  1  0
 31 48  1  0
 32 49  1  6
 33 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.0,.0,.0,.0,]tetracosa-1(24),2,10,12,14,20,22-heptaene-5-carboxylic acid	Generator

Chemical Formula

C₂₃H₁₇NO₉

Average Mass

451.3870 Da

Monoisotopic Mass

451.09033 Da

IUPAC Name

methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.0^{2,15}.0^{3,12}.0^{5,10}.0^{20,24}]tetracosa-1(23),2,10,12,14,20(24),21-heptaene-5-carboxylate

Traditional Name

methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.0^{2,15}.0^{3,12}.0^{5,10}.0^{20,24}]tetracosa-1(23),2,10,12,14,20(24),21-heptaene-5-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12OC3=C4C(CN5OC(=O)C6=C5C4=CC=C6)=CC(O)=C3C(O)=C1C(=O)CC[C@@H]2O

InChI Identifier

InChI=1S/C23H17NO9/c1-31-22(30)23-14(27)6-5-12(25)17(23)19(28)16-13(26)7-9-8-24-18-10(15(9)20(16)32-23)3-2-4-11(18)21(29)33-24/h2-4,7,14,26-28H,5-6,8H2,1H3/t14-,23-/m0/s1

InChI Key

VKIBJBJCHRTKAT-PSLXWICFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Fusarium larvarum	NPAtlas	18461935
Microcera larvarum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.45	ALOGPS
logP	1.55	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	5.11	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.49 m³·mol⁻¹	ChemAxon
Polarizability	43.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010421

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25196337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Parnafungin B2 (NP0007742)

MOL for NP0007742 (Parnafungin B2)

3D MOL for NP0007742 (Parnafungin B2)

3D SDF for NP0007742 (Parnafungin B2)

3D-SDF for NP0007742 (Parnafungin B2)

PDB for NP0007742 (Parnafungin B2)

3D PDB for NP0007742 (Parnafungin B2)

SMILES for NP0007742 (Parnafungin B2)

INCHI for NP0007742 (Parnafungin B2)

Structure for NP0007742 (Parnafungin B2)

3D Structure for NP0007742 (Parnafungin B2)