NP-MRD: Showing NP-Card for Asterriquinone SU-5500 (NP0001645)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:58 UTC

Updated at

2021-08-10 02:55:58 UTC

NP-MRD ID

NP0001645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asterriquinone SU-5500

Provided By

NPAtlas

Description

4-Hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Asterriquinone SU-5500 is found in Aspergillus candidus. Based on a literature review very few articles have been published on 4-hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 73 77  0  0  0  0            999 V2000
   -1.7862   -0.4163   -4.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.6119   -3.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -1.7981   -2.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    0.3710   -2.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.2385   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.6770   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    1.3646   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.0081   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -0.3366   -0.9814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2144   -1.2724    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443   -1.8635    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110   -2.7840    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -1.5976   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678    2.1122   -0.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    3.1517   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    4.4834    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    5.3557    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    4.9487    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    3.6159    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.7414    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.4689    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    0.9110    2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -0.2046    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.3613    2.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.6506    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.3184    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -0.8674    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.4937    1.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3853    1.4134    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    2.0668    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    2.9722   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    1.9229    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -1.8850    1.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -2.9916    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -4.2742    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -5.2211   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -4.9095   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -3.6034   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -2.6695    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -0.4622   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.8777   -1.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.6161   -4.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -1.0275   -4.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -0.8275   -5.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.7794   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -0.2031   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -1.4691    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -3.3272    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -2.1375    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591   -3.4909    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -1.8607   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.5413   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3596   -2.2843    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913    2.1684   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807    4.8131    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175    6.3936    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    5.6098    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    3.2932    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.9799    3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    0.5125    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    0.9859    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.5350   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716    2.5179   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    3.0569   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    3.9832   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    0.8479    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    2.5127    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    2.3302    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -1.8140    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -4.5877    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -6.2347   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -5.6251   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -3.3267   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  3  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  3  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 25 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40  5  1  0  0  0  0
 20  7  1  0  0  0  0
 39 26  1  0  0  0  0
 20 15  1  0  0  0  0
 39 34  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 24 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   -1.7862   -0.4163   -4.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.6119   -3.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -1.7981   -2.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    0.3710   -2.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.2385   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.6770   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    1.3646   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.0081   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -0.3366   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -1.2724    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4110   -2.7840    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -1.5976   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678    2.1122   -0.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    3.1517   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    4.4834    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    5.3557    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    4.9487    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    3.6159    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.7414    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.4689    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    0.9110    2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -0.2046    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.3613    2.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0017   -3.3267   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
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  8 14  1  0
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 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
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 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
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 25 40  1  0
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 32 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
M  END


  Mrv1652306242117443D          

 73 77  0  0  0  0            999 V2000
   -1.7862   -0.4163   -4.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.6119   -3.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8773    0.3710   -2.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6644    1.0081   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7074   -0.2046    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.3613    2.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.6506    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.3184    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -0.8674    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.4937    1.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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 38 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C(OC(=O)C([H])([H])[H])=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N2O5/c1-18(2)14-16-25-27(21-10-6-8-12-23(21)35-25)29-31(38)32(39)30(34(33(29)40)41-20(5)37)28-22-11-7-9-13-24(22)36-26(28)17-15-19(3)4/h6-15,35-36,38H,16-17H2,1-5H3

> <INCHI_KEY>
GLHSYPGYNYXAQE-UHFFFAOYSA-N

> <FORMULA>
C34H32N2O5

> <MOLECULAR_WEIGHT>
548.639

> <EXACT_MASS>
548.231122138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.42014726447611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
6.4166456473333335

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.088312652221166

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.730191100060044

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2218744100385885

> <JCHEM_POLAR_SURFACE_AREA>
112.25

> <JCHEM_REFRACTIVITY>
163.74089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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   -3.3175    6.3936    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    5.6098    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    3.2932    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.9799    3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    0.5125    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    0.9859    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.5350   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716    2.5179   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    3.0569   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    3.9832   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    0.8479    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    2.5127    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    2.3302    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -1.8140    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -4.5877    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -6.2347   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -5.6251   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -3.3267   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  3
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 25 40  1  0
 40 41  2  0
 40  5  1  0
 20  7  1  0
 39 26  1  0
 20 15  1  0
 39 34  1  0
  1 42  1  0
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  1 44  1  0
  9 45  1  0
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 10 47  1  0
 12 48  1  0
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 24 59  1  0
 28 60  1  0
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 29 62  1  0
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 31 65  1  0
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 33 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  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      -1.786  -0.416  -4.675  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.339  -0.612  -3.276  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.390  -1.798  -2.818  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.877   0.371  -2.444  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.463   0.239  -1.139  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.137   0.677  -0.141  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.409   1.365  -0.223  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.664   1.008  -0.580  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.132  -0.337  -0.981  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.214  -1.272   0.195  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.344  -1.863   0.536  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.411  -2.784   1.698  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.562  -1.598  -0.271  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.468   2.112  -0.473  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.753   3.152  -0.057  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.072   4.483   0.217  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.097   5.356   0.650  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.789   4.949   0.826  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.506   3.616   0.544  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.474   2.741   0.112  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.564   0.469   1.223  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.245   0.911   2.190  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.707  -0.205   1.433  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.175  -0.361   2.720  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.382  -0.651   0.413  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.646  -1.318   0.593  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.826  -0.867   1.126  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.139   0.494   1.579  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.385   1.413   0.414  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.511   2.067   0.220  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.693   2.972  -0.968  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.637   1.923   1.173  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.712  -1.885   1.142  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.165  -2.992   0.639  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.622  -4.274   0.437  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.777  -5.221  -0.116  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.475  -4.910  -0.475  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.017  -3.603  -0.268  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.873  -2.670   0.286  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.854  -0.462  -0.919  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.477  -0.878  -1.934  0.00  0.00           O+0
HETATM   42  H   UNK     0      -2.083   0.616  -4.885  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.731  -1.028  -4.784  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.059  -0.828  -5.421  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.651  -0.779  -1.850  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.220  -0.203  -1.329  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.330  -1.469   0.778  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.460  -3.327   1.871  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.603  -2.138   2.603  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.259  -3.491   1.643  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.373  -1.861  -1.340  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.901  -0.541  -0.136  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.360  -2.284   0.083  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.491   2.168  -0.677  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.081   4.813   0.085  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.317   6.394   0.868  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.014   5.610   1.162  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.506   3.293   0.674  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.788  -0.980   3.402  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.102   0.513   2.167  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.408   0.986   2.206  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.569   1.535  -0.306  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.472   2.518  -1.601  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.717   3.057  -1.527  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.985   3.983  -0.620  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.901   0.848   1.283  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.519   2.513   0.838  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.383   2.330   2.181  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.675  -1.814   1.493  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.626  -4.588   0.696  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.115  -6.235  -0.282  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.799  -5.625  -0.904  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.002  -3.327  -0.541  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   47                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   48   49   50                                             
CONECT   13   11   51   52   53                                             
CONECT   14    8   15   54                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19    7   15                                                  
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   59                                                       
CONECT   25   23   26   40                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   60   61                                             
CONECT   29   28   30   62                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   63   64   65                                             
CONECT   32   30   66   67   68                                             
CONECT   33   27   34   69                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   37   71                                                  
CONECT   37   36   38   72                                                  
CONECT   38   37   39   73                                                  
CONECT   39   38   26   34                                                  
CONECT   40   25   41    5                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   24                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   31                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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    1.4766   -0.8777   -1.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5060    3.2932    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.9799    3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    0.5125    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    0.9859    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.5350   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716    2.5179   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    3.0569   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    3.9832   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    0.8479    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    2.5127    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    2.3302    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -1.8140    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -4.5877    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -6.2347   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -5.6251   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -3.3267   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  3
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 25 40  1  0
 40 41  2  0
 40  5  1  0
 20  7  1  0
 39 26  1  0
 20 15  1  0
 39 34  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-Hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetic acid	Generator

Chemical Formula

C₃₄H₃₂N₂O₅

Average Mass

548.6390 Da

Monoisotopic Mass

548.23112 Da

IUPAC Name

4-hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate

Traditional Name

4-hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C(OC(=O)C([H])([H])[H])=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=O

InChI Identifier

InChI=1S/C34H32N2O5/c1-18(2)14-16-25-27(21-10-6-8-12-23(21)35-25)29-31(38)32(39)30(34(33(29)40)41-20(5)37)28-22-11-7-9-13-24(22)36-26(28)17-15-19(3)4/h6-15,35-36,38H,16-17H2,1-5H3

InChI Key

GLHSYPGYNYXAQE-UHFFFAOYSA-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 candidus	NPAtlas	10348035

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
P-benzoquinone
Quinone
Substituted pyrrole
Benzenoid
Enol ester
Pyrrole
Vinylogous acid
Heteroaromatic compound
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
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	5.22	ALOGPS
logP	6.42	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	5.73	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.25 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.74 m³·mol⁻¹	ChemAxon
Polarizability	61.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002254

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016137

Chemspider ID

9015660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10840361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asterriquinone SU-5500 (NP0001645)

MOL for NP0001645 (Asterriquinone SU-5500)

3D MOL for NP0001645 (Asterriquinone SU-5500)

3D SDF for NP0001645 (Asterriquinone SU-5500)

3D-SDF for NP0001645 (Asterriquinone SU-5500)

PDB for NP0001645 (Asterriquinone SU-5500)

3D PDB for NP0001645 (Asterriquinone SU-5500)

SMILES for NP0001645 (Asterriquinone SU-5500)

INCHI for NP0001645 (Asterriquinone SU-5500)

Structure for NP0001645 (Asterriquinone SU-5500)

3D Structure for NP0001645 (Asterriquinone SU-5500)