NP-MRD: Showing NP-Card for Splenocin C (NP0008385)

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Record Information

Version

1.0

Created at

2020-12-09 05:59:12 UTC

Updated at

2021-07-15 17:00:16 UTC

NP-MRD ID

NP0008385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Splenocin C

Provided By

NPAtlas

Description

N-[(3S,4R,7R,8R,9S)-7-benzyl-4,9-dimethyl-8-[(2-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Splenocin C is found in Streptomyces sp. It was first documented in 2009 (PMID: 19323483). Based on a literature review very few articles have been published on N-[(3S,4R,7R,8R,9S)-7-benzyl-4,9-dimethyl-8-[(2-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106093D          

 74 76  0  0  0  0            999 V2000
   -5.9951    3.9606    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    2.7305    0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7946    2.4544   -0.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0749    3.6552   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    1.2171   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    0.2271   -1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.1852   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.0528   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6979    0.4868   -1.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113    1.7797   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.4609   -2.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6237   -1.7042   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7040   -0.8015   -0.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7447   -2.1533   -0.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5747   -0.1595    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6191    1.8257    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    2.8565    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9349    4.5491    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2629   -2.4204   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3463   -4.1789   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5371   -0.5137    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.0957    3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -1.9917    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1160   -3.2593    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 33 34  1  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33  8  1  0  0  0  0
 40 35  1  0  0  0  0
 26 18  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  6  0  0  0
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  8 50  1  6  0  0  0
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 10 52  1  0  0  0  0
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 19 57  1  0  0  0  0
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 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -5.9951    3.9606    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    2.7305    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 22 26  2  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 33  8  1  0
 40 35  1  0
 26 18  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  6
  4 47  1  0
  4 48  1  0
  4 49  1  0
  8 50  1  6
  9 51  1  1
 10 52  1  0
 10 53  1  0
 10 54  1  0
 14 55  1  6
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 20 58  1  0
 21 59  1  0
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 27 62  1  0
 28 63  1  6
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 29 65  1  0
 29 66  1  0
 33 67  1  1
 34 68  1  0
 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
M  END


  Mrv1652306242106093D          

 74 76  0  0  0  0            999 V2000
   -5.9951    3.9606    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    2.7305    0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7946    2.4544   -0.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0749    3.6552   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    1.2171   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    0.2271   -1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.1852   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.0528   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6979    0.4868   -1.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113    1.7797   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.4609   -2.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -0.9318   -2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.7423   -3.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -1.7042   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7040   -0.8015   -0.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.1571   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -2.2615   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698   -0.3734   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -0.8571   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -0.2085   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.0065    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586    1.5433    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610    2.7652    1.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    3.6124    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943    3.3960    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.8287   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.3654    0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -2.1533   -0.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3716   -3.4343    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -1.1425    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -0.6951    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -0.7112    2.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.1595    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5565   -1.0510    1.9242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6911   -2.4059    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7746   -4.0006   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0222   -4.6973    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -3.4151    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0940    2.0884   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7707    1.5339   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.5581   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.0617   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481   -1.7908   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -0.6355   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    1.4883    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    3.1067    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    4.5491    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    2.1720    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -2.4204   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -3.2604    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -4.1789   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -3.8576    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.8391    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -0.5137    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.0957    3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -1.9917    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -4.2346   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -6.0287    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1160   -3.2593    2.6400 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 33  8  1  0  0  0  0
 40 35  1  0  0  0  0
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  8 50  1  6  0  0  0
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 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N2O9/c1-5-16(2)27(35)40-25-18(4)39-29(37)23(31-26(34)20-12-9-13-22(24(20)33)30-15-32)17(3)38-28(36)21(25)14-19-10-7-6-8-11-19/h6-13,15-18,21,23,25,33H,5,14H2,1-4H3,(H,30,32)(H,31,34)/t16-,17-,18+,21-,23+,25+/m1/s1

> <INCHI_KEY>
XSELIRFLKHOAHM-FJMXMQQUSA-N

> <FORMULA>
C29H34N2O9

> <MOLECULAR_WEIGHT>
554.596

> <EXACT_MASS>
554.226430683

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.93500255905066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6S,7R,8R)-8-benzyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.561597547

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782250718

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311860758299

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657021665782656

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999996

> <JCHEM_REFRACTIVITY>
143.59409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S,7R,8R)-8-benzyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -5.9951    3.9606    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    2.7305    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    2.4544   -0.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0749    3.6552   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    1.2171   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    0.2271   -1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.1852   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.0528   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6979    0.4868   -1.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113    1.7797   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.4609   -2.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -0.9318   -2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.7423   -3.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -1.7042   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4448   -0.8571   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4776    1.0065    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1610    2.7652    1.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    3.6124    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943    3.3960    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8780    1.3654    0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      -5.995   3.961   0.712  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.120   2.731   0.617  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.795   2.454  -0.857  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.075   3.655  -1.382  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.974   1.217  -0.883  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.388   0.227  -1.496  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.783   1.185  -0.237  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.894   0.053  -0.175  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.698   0.487  -1.017  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.011   1.780  -1.797  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.444  -0.461  -2.023  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.808  -0.932  -2.331  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.366  -0.742  -3.474  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.624  -1.704  -1.365  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.704  -0.802  -0.879  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.055  -1.157  -1.097  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.297  -2.261  -1.713  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.170  -0.373  -0.679  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.445  -0.857  -0.964  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.606  -0.209  -0.621  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.478   1.006   0.054  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.259   1.543   0.368  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.161   2.765   1.048  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.178   3.612   1.494  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.394   3.396   1.344  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.098   0.829  -0.012  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.878   1.365   0.301  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.745  -2.153  -0.210  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.372  -3.434   0.307  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.730  -1.143   0.744  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.232  -0.695   1.569  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.006  -0.711   2.837  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.575  -0.160   1.241  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.557  -1.051   1.924  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.691  -2.406   1.412  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.625  -2.704   0.454  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.775  -4.001  -0.056  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.960  -5.008   0.418  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.022  -4.697   1.383  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.891  -3.415   1.872  0.00  0.00           C+0
HETATM   41  H   UNK     0      -6.746   3.777   1.499  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.363   4.818   1.015  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.453   4.128  -0.283  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.619   1.826   0.996  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.142   2.857   1.126  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.746   2.323  -1.421  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.811   4.397  -1.807  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.380   3.429  -2.223  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.495   4.195  -0.594  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.385  -0.780  -0.698  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.170   0.759  -0.395  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.094   2.088  -2.318  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.417   2.546  -1.130  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.771   1.534  -2.565  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.134  -2.558  -1.838  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.436   0.062  -0.395  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.548  -1.791  -1.482  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.569  -0.636  -0.871  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.385   1.488   0.308  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.168   3.107   1.261  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.935   4.549   2.020  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.622   2.172   0.753  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.263  -2.420  -0.596  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.431  -3.260   0.615  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.346  -4.179  -0.513  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.868  -3.858   1.182  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.642   0.839   1.775  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.537  -0.514   1.912  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.242  -1.096   3.002  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.312  -1.992   0.026  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.513  -4.235  -0.814  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.053  -6.029   0.040  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.370  -5.478   1.770  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.116  -3.259   2.640  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4    5   46                                             
CONECT    4    3   47   48   49                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   33   50                                             
CONECT    9    8   10   11   51                                             
CONECT   10    9   52   53   54                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28   55                                             
CONECT   15   14   16   56                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   25   61                                                  
CONECT   25   24                                                            
CONECT   26   22   27   18                                                  
CONECT   27   26   62                                                       
CONECT   28   14   29   30   63                                             
CONECT   29   28   64   65   66                                             
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34    8   67                                             
CONECT   34   33   35   68   69                                             
CONECT   35   34   36   40                                                  
CONECT   36   35   37   70                                                  
CONECT   37   36   38   71                                                  
CONECT   38   37   39   72                                                  
CONECT   39   38   40   73                                                  
CONECT   40   39   35   74                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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    0.1699    0.7594   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.0884   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    2.5456   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5339   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.5581   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.0617   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481   -1.7908   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -0.6355   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    1.4883    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    3.1067    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    4.5491    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    2.1720    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -2.4204   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -3.2604    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -4.1789   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -3.8576    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.8391    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -0.5137    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.0957    3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -1.9917    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -4.2346   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -6.0287    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -5.4783    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -3.2593    2.6400 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 22 26  2  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 33  8  1  0
 40 35  1  0
 26 18  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  6
  4 47  1  0
  4 48  1  0
  4 49  1  0
  8 50  1  6
  9 51  1  1
 10 52  1  0
 10 53  1  0
 10 54  1  0
 14 55  1  6
 15 56  1  0
 19 57  1  0
 20 58  1  0
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 28 63  1  6
 29 64  1  0
 29 65  1  0
 29 66  1  0
 33 67  1  1
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 34 69  1  0
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 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3S,4R,7R,8R,9S)-7-Benzyl-4,9-dimethyl-8-[(2-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₂₉H₃₄N₂O₉

Average Mass

554.5960 Da

Monoisotopic Mass

554.22643 Da

IUPAC Name

(2R,3S,6S,7R,8R)-8-benzyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate

Traditional Name

(2R,3S,6S,7R,8R)-8-benzyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)[C@@H]1CC1=CC=CC=C1

InChI Identifier

InChI=1S/C29H34N2O9/c1-5-16(2)27(35)40-25-18(4)39-29(37)23(31-26(34)20-12-9-13-22(24(20)33)30-15-32)17(3)38-28(36)21(25)14-19-10-7-6-8-11-19/h6-13,15-18,21,23,25,33H,5,14H2,1-4H3,(H,30,32)(H,31,34)/t16?,17-,18+,21-,23+,25+/m1/s1

InChI Key

XSELIRFLKHOAHM-FJMXMQQUSA-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
Streptomyces sp.	NPAtlas	19323483

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Anilide
Tricarboxylic acid or derivatives
Benzoyl
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Vinylogous acid
Lactone
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.28	ALOGPS
logP	4.56	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	143.59 m³·mol⁻¹	ChemAxon
Polarizability	56.94 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA001239

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24721409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42626285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Strangman WK, Kwon HC, Broide D, Jensen PR, Fenical W: Potent inhibitors of pro-inflammatory cytokine production produced by a marine-derived bacterium. J Med Chem. 2009 Apr 23;52(8):2317-27. doi: 10.1021/jm801110j. [PubMed:19323483 ]

Showing NP-Card for Splenocin C (NP0008385)

MOL for NP0008385 (Splenocin C)

3D MOL for NP0008385 (Splenocin C)

3D SDF for NP0008385 (Splenocin C)

3D-SDF for NP0008385 (Splenocin C)

PDB for NP0008385 (Splenocin C)

3D PDB for NP0008385 (Splenocin C)

SMILES for NP0008385 (Splenocin C)

INCHI for NP0008385 (Splenocin C)

Structure for NP0008385 (Splenocin C)

3D Structure for NP0008385 (Splenocin C)