NP-MRD: Showing NP-Card for Haematocin (NP0003200)

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Record Information

Version

1.0

Created at

2020-12-09 00:31:49 UTC

Updated at

2021-07-15 16:45:46 UTC

NP-MRD ID

NP0003200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Haematocin

Provided By

NPAtlas

Description

Haematocin is found in Nectria and Nectria haematococca Berk. et Br.(880701a-1). It was first documented in 2000 (PMID: 10724007). Based on a literature review very few articles have been published on (1R,4S,5S,11R,14S,15S)-15-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Icosa-6,8,16,18-tetraen-5-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117463D          

 60 64  0  0  0  0            999 V2000
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    4.8172    0.3404   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    0.0004   -0.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8327   -1.2444    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -1.3288    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.6894    2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.3059    2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.1655   -0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2037    0.5934   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.9953    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.4233    1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    2.5442    3.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    3.0662    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    4.1676    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.0153    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.4246    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    0.0788    3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -0.3576    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -0.9154   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -0.1410   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -4.0971   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -3.8200   -3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -4.5126   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.6728    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    4.0841   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    3.5659   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    4.8644   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.4728   -3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -0.9870   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.7168   -4.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    0.8327   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    0.4014   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    0.7587    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -3.3626    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -2.6384    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -3.0814    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -1.2713   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 15  3  1  0  0  0  0
 32 18  1  0  0  0  0
 33  3  1  0  0  0  0
 14  5  1  0  0  0  0
 31 22  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  6  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 14 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  1  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 31 60  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0003200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])N3C(=O)[C@@]4(SC([H])([H])[H])N(C(=O)[C@]3(SC([H])([H])[H])C([H])([H])C2=C1[H])[C@@]1([H])C(=C([H])C([H])=C([H])[C@]1([H])OC(=O)C([H])([H])[H])C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O6S2/c1-13(27)31-17-9-5-7-15-11-23(33-3)22(30)26-20-16(8-6-10-18(20)32-14(2)28)12-24(26,34-4)21(29)25(23)19(15)17/h5-10,17-20H,11-12H2,1-4H3/t17-,18-,19-,20-,23+,24+/m0/s1

> <INCHI_KEY>
FPNHTLQJBSBNHG-KHTMQFLISA-N

> <FORMULA>
C24H26N2O6S2

> <MOLECULAR_WEIGHT>
502.6

> <EXACT_MASS>
502.123228913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.903136751005675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,11R,14S,15S)-15-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-6,8,16,18-tetraen-5-yl acetate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.0365356626666666

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5273803288189125

> <JCHEM_POLAR_SURFACE_AREA>
93.22

> <JCHEM_REFRACTIVITY>
131.75820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,11R,14S,15S)-15-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-6,8,16,18-tetraen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
   -0.5726    3.0988    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.4772    1.4680 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0171   -0.0621    2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.2517    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.1768    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -0.4238    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -0.7236    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.8232   -0.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6077   -2.1614   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -2.4055   -2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -3.8032   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.4398   -3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.6680    0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3960    0.2770   -0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    0.7040   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.8666   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    0.9740   -1.7537 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6495    2.6426   -2.2969 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.9185   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.0512   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.2108   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    0.5111   -3.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    0.5791   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    0.3404   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    0.0004   -0.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8327   -1.2444    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -1.3288    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.6894    2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.3059    2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.1655   -0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2037    0.5934   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.9953    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.4233    1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    2.5442    3.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    3.0662    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    4.1676    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.0153    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.4246    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    0.0788    3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -0.3576    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -0.9154   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -0.1410   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -4.0971   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -3.8200   -3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -4.5126   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.6728    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    4.0841   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    3.5659   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    4.8644   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.4728   -3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -0.9870   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.7168   -4.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    0.8327   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    0.4014   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    0.7587    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -3.3626    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -2.6384    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -3.0814    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -1.2713   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 15  3  1  0
 32 18  1  0
 33  3  1  0
 14  5  1  0
 31 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  6
 12 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  1
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  1
 29 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  6
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      -0.573   3.099   2.934  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.431   2.477   1.468  0.00  0.00           S+0
HETATM    3  C   UNK     0      -0.685   0.903   0.997  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.017  -0.062   2.159  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.471  -0.252   1.784  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.623  -0.177   2.388  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.881  -0.424   1.698  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.857  -0.724   0.432  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.617  -0.823  -0.347  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.608  -2.161  -0.925  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.680  -2.406  -2.263  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.665  -3.803  -2.833  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.761  -1.440  -3.055  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.346  -0.668   0.352  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.396   0.277  -0.141  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.010   0.704  -1.427  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.871   0.867  -2.341  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.388   0.974  -1.754  0.00  0.00           C+0
HETATM   19  S   UNK     0       0.650   2.643  -2.297  0.00  0.00           S+0
HETATM   20  C   UNK     0       0.404   3.918  -1.073  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.957   0.051  -2.840  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.410   0.211  -2.451  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.540   0.511  -3.022  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.799   0.579  -2.292  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.817   0.340  -1.014  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.606   0.000  -0.248  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.833  -1.244   0.464  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.952  -1.329   1.819  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.181  -2.689   2.407  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.872  -0.306   2.519  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.354  -0.166  -0.989  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.204   0.593  -0.575  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.745   0.995   0.707  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.541   1.423   1.581  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.961   2.544   3.816  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.515   3.066   2.872  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.903   4.168   3.074  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.491  -1.015   2.023  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.899   0.425   3.125  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.630   0.079   3.438  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.845  -0.358   2.244  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.837  -0.915  -0.086  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.666  -0.141  -1.252  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.750  -4.097  -2.867  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.296  -3.820  -3.858  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.167  -4.513  -2.167  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.794  -1.673   0.390  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.681   4.084  -0.939  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.858   3.566  -0.113  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.924   4.864  -1.390  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.742   0.473  -3.833  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.634  -0.987  -2.722  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.531   0.717  -4.084  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.723   0.833  -2.831  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.800   0.401  -0.503  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.527   0.759   0.573  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.325  -3.363   2.236  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.406  -2.638   3.476  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.105  -3.081   1.898  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.073  -1.271  -1.042  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15   33                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   14                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   42                                                  
CONECT    9    8   10   14   43                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   44   45   46                                             
CONECT   13   11                                                            
CONECT   14    9   15    5   47                                             
CONECT   15   14   16    3                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21   32                                             
CONECT   19   18   20                                                       
CONECT   20   19   48   49   50                                             
CONECT   21   18   22   51   52                                             
CONECT   22   21   23   31                                                  
CONECT   23   22   24   53                                                  
CONECT   24   23   25   54                                                  
CONECT   25   24   26   55                                                  
CONECT   26   25   27   31   56                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   57   58   59                                             
CONECT   30   28                                                            
CONECT   31   26   32   22   60                                             
CONECT   32   31   33   18                                                  
CONECT   33   32   34    3                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   29                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   31                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
   -0.5726    3.0988    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.4772    1.4680 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    0.9030    0.9969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0171   -0.0621    2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.2517    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.1768    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -0.4238    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -0.7236    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.8232   -0.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6077   -2.1614   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -2.4055   -2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -3.8032   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.4398   -3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.6680    0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3960    0.2770   -0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    0.7040   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.8666   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    0.9740   -1.7537 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6495    2.6426   -2.2969 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.9185   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.0512   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.2108   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    0.5111   -3.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    0.5791   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    0.3404   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    0.0004   -0.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8327   -1.2444    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -1.3288    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.6894    2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.3059    2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.1655   -0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2037    0.5934   -0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.9953    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.4233    1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    2.5442    3.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    3.0662    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    4.1676    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.0153    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.4246    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    0.0788    3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -0.3576    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -0.9154   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -0.1410   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -4.0971   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -3.8200   -3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -4.5126   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.6728    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    4.0841   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    3.5659   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    4.8644   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.4728   -3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -0.9870   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.7168   -4.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    0.8327   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    0.4014   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    0.7587    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -3.3626    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -2.6384    3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -3.0814    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -1.2713   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 15  3  1  0
 32 18  1  0
 33  3  1  0
 14  5  1  0
 31 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  6
 12 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  1
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  1
 29 57  1  0
 29 58  1  0
 29 59  1  0
 31 60  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,5S,11R,14S,15S)-15-(Acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosa-6,8,16,18-tetraen-5-yl acetic acid	Generator
(1R,4S,5S,11R,14S,15S)-15-(Acetyloxy)-1,11-bis(methylsulphanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosa-6,8,16,18-tetraen-5-yl acetate	Generator
(1R,4S,5S,11R,14S,15S)-15-(Acetyloxy)-1,11-bis(methylsulphanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosa-6,8,16,18-tetraen-5-yl acetic acid	Generator

Chemical Formula

C₂₄H₂₆N₂O₆S₂

Average Mass

502.6000 Da

Monoisotopic Mass

502.12323 Da

IUPAC Name

(1R,4S,5S,11R,14S,15S)-15-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-6,8,16,18-tetraen-5-yl acetate

Traditional Name

(1R,4S,5S,11R,14S,15S)-15-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-6,8,16,18-tetraen-5-yl acetate

CAS Registry Number

Not Available

SMILES

CS[C@@]12CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@@]1(CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C2=O)SC

InChI Identifier

InChI=1S/C24H26N2O6S2/c1-13(27)31-17-9-5-7-15-11-23(33-3)22(30)26-20-16(8-6-10-18(20)32-14(2)28)12-24(26,34-4)21(29)25(23)19(15)17/h5-10,17-20H,11-12H2,1-4H3/t17-,18-,19-,20-,23+,24+/m0/s1

InChI Key

FPNHTLQJBSBNHG-KHTMQFLISA-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
Nectria	NPAtlas	10724007
Nectria haematococca Berk. et Br.(880701a-1)	Fungi	KNApSAcK

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	2.03	ALOGPS
logP	2.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	93.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.76 m³·mol⁻¹	ChemAxon
Polarizability	50.9 Å³	ChemAxon
Number of Rings	5	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

NPA019407

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8919379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10744048

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suzuki Y, Takahashi H, Esumi Y, Arie T, Morita T, Koshino H, Uzawa J, Uramoto M, Yamaguchi I: Haematocin, a new antifungal diketopiperazine produced by Nectria haematococca Berk. et Br. (880701a-1) causing nectria blight disease on ornamental plants. J Antibiot (Tokyo). 2000 Jan;53(1):45-9. doi: 10.7164/antibiotics.53.45. [PubMed:10724007 ]

Showing NP-Card for Haematocin (NP0003200)

MOL for NP0003200 (Haematocin)

3D MOL for NP0003200 (Haematocin)

3D SDF for NP0003200 (Haematocin)

3D-SDF for NP0003200 (Haematocin)

PDB for NP0003200 (Haematocin)

3D PDB for NP0003200 (Haematocin)

SMILES for NP0003200 (Haematocin)

INCHI for NP0003200 (Haematocin)

Structure for NP0003200 (Haematocin)

3D Structure for NP0003200 (Haematocin)