NP-MRD: Showing NP-Card for LL-S490β (NP0001599)

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Record Information

Version

1.0

Created at

2020-09-23 01:58:03 UTC

Updated at

2021-08-10 02:55:34 UTC

NP-MRD ID

NP0001599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

LL-S490β

Provided By

NPAtlas

Description

(2S,10S,12R)-13-hydroxy-10-(2-methylbut-3-en-2-yl)-21-oxo-1,3,14-triazapentacyclo[10.9.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-4,6,8,13,15,17,19-heptaen-3-yl acetate belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. LL-S490β is found in Aspergillus sp. It was first documented in 1973 (PMID: 4761386). Based on a literature review very few articles have been published on (2S,10S,12R)-13-hydroxy-10-(2-methylbut-3-en-2-yl)-21-oxo-1,3,14-triazapentacyclo[10.9.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-4,6,8,13,15,17,19-heptaen-3-yl acetate (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 57 61  0  0  0  0            999 V2000
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   -1.7637   -1.6305    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1684   -0.8310    0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2237   -1.9852   -0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7534   -3.3412   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.8012   -1.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117433D          

 57 61  0  0  0  0            999 V2000
   -1.5769   -2.9129    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.6305    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8253    3.0597    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    1.0096   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    1.6856   -2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    1.0903   -3.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.2514   -3.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -0.9448   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.3371   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -3.2065    3.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -3.7097    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -0.9019    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -0.5339    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.7104    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.2934    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.7645    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -3.1522    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -1.9828   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.7494   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -2.4128    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.7527   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -2.4737   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -1.4878   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330    0.3156   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    2.1694    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    2.2020    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.2994    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    5.5003    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    5.4075    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    4.9989    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    2.7451   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.6402   -4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -0.7610   -4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.0143   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21  6  1  0  0  0  0
 32 27  1  0  0  0  0
 32  6  1  0  0  0  0
 20  8  1  0  0  0  0
 17 12  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  6  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 21 50  1  1  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N(OC(=O)C([H])([H])[H])[C@]1([H])N1C(=O)C3=C([H])C([H])=C([H])C([H])=C3N([H])C(=O)[C@@]1([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N3O4/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)27(20)23(25)28(32-15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23+,25+/m1/s1

> <INCHI_KEY>
XDIXJDWWYMCOML-PBXXJUDPSA-N

> <FORMULA>
C25H25N3O4

> <MOLECULAR_WEIGHT>
431.492

> <EXACT_MASS>
431.184506297

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.69471181737006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,10S,12R)-10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,15,17,19-hexaen-3-yl acetate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.556123417

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012376295134535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1852754012073197

> <JCHEM_POLAR_SURFACE_AREA>
78.95000000000002

> <JCHEM_REFRACTIVITY>
130.46710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,10S,12R)-10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,15,17,19-hexaen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -1.5769   -2.9129    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.6305    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.1830    1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2881   -0.0661    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -2.3484    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -0.8310    0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2237   -1.9852   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -1.2031   -0.6781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0397   -2.1055   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -3.3412   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.8012   -1.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.6730   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -0.6606   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    0.3557   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.3923    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.4086    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    0.3796    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.5060    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.3313    1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -0.1400    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.2090    0.7842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6842    1.4038    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    2.7143    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    3.5353    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    4.9547    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.0597    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    1.0096   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    1.6856   -2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    1.0903   -3.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.2514   -3.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -0.9448   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.3371   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -3.2065    3.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5241   -0.9019    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -0.5339    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.7104    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.2934    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.7645    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -3.1522    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -1.9828   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.7494   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -2.4128    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.7527   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -2.4737   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -1.4878   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330    0.3156   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    2.1694    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    2.2020    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.2994    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    5.5003    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    5.4075    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    4.9989    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    2.7451   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.6402   -4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -0.7610   -4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.0143   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21  6  1  0
 32 27  1  0
 32  6  1  0
 20  8  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
 11 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 21 50  1  1
 25 51  1  0
 25 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  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      -1.577  -2.913   2.726  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.764  -1.631   2.455  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.296  -1.183   1.115  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.288  -0.066   1.320  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.055  -2.348   0.533  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.168  -0.831   0.230  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.224  -1.985  -0.013  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.923  -1.203  -0.678  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.040  -2.106  -0.862  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.753  -3.341  -0.839  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.412  -1.801  -1.065  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.111  -0.673  -0.559  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.446  -0.661  -0.932  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.310   0.356  -0.542  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.813   1.392   0.249  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.489   1.409   0.637  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.667   0.380   0.227  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.290   0.506   0.698  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.158   1.331   1.637  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.099  -0.140   0.275  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.233   0.209   0.784  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.684   1.404   0.097  0.00  0.00           N+0
HETATM   23  O   UNK     0      -0.600   2.714   0.485  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.685   3.535   0.702  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.559   4.955   1.123  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.825   3.060   0.536  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.286   1.010  -1.154  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.592   1.686  -2.315  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.176   1.090  -3.411  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.470  -0.251  -3.347  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.171  -0.945  -2.192  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.586  -0.337  -1.101  0.00  0.00           C+0
HETATM   33  H   UNK     0      -1.195  -3.207   3.692  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.788  -3.710   2.023  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.524  -0.902   3.223  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.193  -0.534   1.792  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.945   0.710   2.006  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.610   0.293   0.336  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.658  -2.765   1.386  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.392  -3.152   0.158  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.777  -1.983  -0.228  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.619  -2.749  -0.711  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.172  -2.413   0.928  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.533  -0.753  -1.616  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.966  -2.474  -1.643  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.784  -1.488  -1.546  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.333   0.316  -0.858  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.514   2.169   0.536  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.109   2.202   1.242  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.254   0.299   1.869  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.480   5.500   0.858  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.699   5.407   0.586  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.426   4.999   2.217  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.364   2.745  -2.376  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.411   1.640  -4.320  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.927  -0.761  -4.178  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.426  -2.014  -2.199  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3   35                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   36   37   38                                             
CONECT    5    3   39   40   41                                             
CONECT    6    3    7   21   32                                             
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   20   44                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   45                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21    8                                                  
CONECT   21   20   22    6   50                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   51   52   53                                             
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29   54                                                  
CONECT   29   28   30   55                                                  
CONECT   30   29   31   56                                                  
CONECT   31   30   32   57                                                  
CONECT   32   31   27    6                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   21                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
   -1.5769   -2.9129    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.6305    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.1830    1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2881   -0.0661    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -2.3484    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -0.8310    0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2237   -1.9852   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -1.2031   -0.6781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0397   -2.1055   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -3.3412   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.8012   -1.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.6730   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -0.6606   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    0.3557   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.3923    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.4086    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    0.3796    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.5060    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.3313    1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -0.1400    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.2090    0.7842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6842    1.4038    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    2.7143    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    3.5353    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    4.9547    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.0597    0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    1.0096   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    1.6856   -2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    1.0903   -3.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.2514   -3.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -0.9448   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.3371   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -3.2065    3.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -3.7097    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -0.9019    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -0.5339    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.7104    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.2934    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.7645    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -3.1522    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -1.9828   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.7494   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -2.4128    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.7527   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -2.4737   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -1.4878   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330    0.3156   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    2.1694    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    2.2020    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.2994    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    5.5003    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    5.4075    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    4.9989    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    2.7451   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.6402   -4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -0.7610   -4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -2.0143   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21  6  1  0
 32 27  1  0
 32  6  1  0
 20  8  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  6
 11 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 21 50  1  1
 25 51  1  0
 25 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,10S,12R)-13-Hydroxy-10-(2-methylbut-3-en-2-yl)-21-oxo-1,3,14-triazapentacyclo[10.9.0.0,.0,.0,]henicosa-4,6,8,13,15,17,19-heptaen-3-yl acetic acid	Generator

Chemical Formula

C₂₅H₂₅N₃O₄

Average Mass

431.4920 Da

Monoisotopic Mass

431.18451 Da

IUPAC Name

(2S,10S,12R)-10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,15,17,19-hexaen-3-yl acetate

Traditional Name

(2S,10S,12R)-10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,15,17,19-hexaen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N(OC(=O)C([H])([H])[H])[C@]1([H])N1C(=O)C3=C([H])C([H])=C([H])C([H])=C3N([H])C(=O)[C@@]1([H])C2([H])[H]

InChI Identifier

InChI=1S/C25H25N3O4/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)27(20)23(25)28(32-15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23+,25+/m1/s1

InChI Key

XDIXJDWWYMCOML-PBXXJUDPSA-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
Aspergillus sp.	NPAtlas	Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Benzodiazepine
1,4-benzodiazepine
Alpha-amino acid or derivatives
Indole
Benzenoid
Pyrrole
Pyrrolidine
Acetate salt
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid salt
Lactam
Secondary carboxylic acid amide
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.75	ALOGPS
logP	4.56	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.47 m³·mol⁻¹	ChemAxon
Polarizability	45.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006297

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ellestad GA, Mirando P, Kumstmann MP: Structure of the metabolism LL-S490 beta from an unidentified aspergillus species. J Org Chem. 1973 Nov 30;38(24):4204-5. doi: 10.1021/jo00963a024. [PubMed:4761386 ]
Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]

Showing NP-Card for LL-S490β (NP0001599)

MOL for NP0001599 (LL-S490β)

3D MOL for NP0001599 (LL-S490β)

3D SDF for NP0001599 (LL-S490β)

3D-SDF for NP0001599 (LL-S490β)

PDB for NP0001599 (LL-S490β)

3D PDB for NP0001599 (LL-S490β)

SMILES for NP0001599 (LL-S490β)

INCHI for NP0001599 (LL-S490β)

Structure for NP0001599 (LL-S490β)

3D Structure for NP0001599 (LL-S490β)