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Showing NP-Card for Hexadehydroastechrome (NP0011475)

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Record Information
Version2.0
Created at2021-01-05 21:09:08 UTC
Updated at2021-07-15 17:09:02 UTC
NP-MRD IDNP0011475
Secondary Accession NumbersNone
Natural Product Identification
Common NameHexadehydroastechrome
Provided ByNPAtlasNPAtlas Logo
DescriptionHexadehydroastechrome belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Hexadehydroastechrome is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on hexadehydroastechrome.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011475 (Hexadehydroastechrome)


  Mrv1652307012121543D          

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M  END
Download

3D MOL for NP0011475 (Hexadehydroastechrome)

     RDKit          3D

142147  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0011475 (Hexadehydroastechrome)


  Mrv1652307012121543D          

142147  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0011475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe].[H]ON1C(=O)C(=NC(OC([H])([H])[H])=C1C([H])([H])C1=C([H])N([H])C2=C1C([H])=C([H])C([H])=C2\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H].[H]ON1C(=O)C(=NC(OC([H])([H])[H])=C1C([H])([H])C1=C([H])N([H])C2=C1C([H])=C([H])C([H])=C2\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H].[H]ON1C(=O)C(=NC(OC([H])([H])[H])=C1C([H])([H])C1=C([H])N([H])C2=C1C([H])=C([H])C([H])=C2\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/3C20H21N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-9,11,21,25H,1,10H2,2-4H3;/b3*9-8+;

> <INCHI_KEY>
VMCQADISIPBQMN-VMBSUALFSA-N

> <FORMULA>
C60H63FeN9O9

> <MOLECULAR_WEIGHT>
1110.063

> <EXACT_MASS>
1109.409811

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
38.714175685128964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(1-hydroxy-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-1,2-dihydropyrazin-2-one) iron

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.383585514

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.881947684160167

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.706025451608623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239543667525856

> <JCHEM_POLAR_SURFACE_AREA>
77.91999999999999

> <JCHEM_REFRACTIVITY>
112.67680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(1-hydroxy-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)pyrazin-2-one) iron

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011475 (Hexadehydroastechrome)

     RDKit          3D

142147  0  0  0  0  0  0  0  0999 V2000
    7.1532   -0.5081    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   -0.0954   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    1.0312   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -0.7604    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.3883   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.0316   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -2.0702    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -2.6441    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -2.1796    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.1277   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.5202   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -0.6528   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.1788   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -0.0757    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -1.2351    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -1.6330    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    0.8001    1.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    1.9261    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    2.9108    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    2.1949   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    3.2508   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    1.3505   -1.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.6097   -2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.4590   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    0.3989   -1.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.5775   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    1.9128   -2.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.4640   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089    1.4172   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.9789   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.5311   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    0.0503   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -0.0003   -2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -0.4748   -2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -0.8961   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.8547   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -1.2091    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -1.7473    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.7629    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -1.2528    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -2.6233    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -3.1335    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -0.4388    1.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473    0.8891    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998    1.8195    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    1.3706    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    2.6102    0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    0.5555    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    1.0625    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.9386    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -0.4508    0.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.3890   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -0.0128    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.6171    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -1.8150    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658   -0.0931    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -0.6579   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.3269   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -0.9199   -2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.7141   -2.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.1110   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    0.7248   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    1.5685   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    2.0588   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    1.1960    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    0.0427   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.4094   -1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -1.6250   -2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.6989    0.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -0.2925    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -1.0461    2.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    0.8982    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043    1.2924    3.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    1.6437    1.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    2.8370    1.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    1.8620    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    1.2032    0.6084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    0.4880   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
    8.1069   -0.0500    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804   -1.3450    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.7160   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    0.6220   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9855    1.6463   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -1.5805    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.4326   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -2.4896    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -3.4812    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -2.6402    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -1.7260   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.4438   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.0384    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -2.7287    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -1.4639    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    2.4257    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918    3.4324    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294    3.6186    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.3392   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    1.1389   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0045   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830    2.2561   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5001    1.9453   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    1.9884   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    0.3384   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    1.8956    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    1.0000   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    0.5352   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    0.3213   -3.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -0.4975   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -1.2693   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -2.5515    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -2.3215    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230   -3.4093    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562   -2.3490    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173   -4.0049    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    2.7874    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227    2.0073   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0851    1.7406   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -1.1172    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.1703    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    0.8636    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -0.3973    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -1.6421   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258   -2.7269    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1436    1.2695    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011475 (Hexadehydroastechrome)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.153  -0.508   0.448  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.046  -0.095  -0.162  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.054   1.031  -1.120  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.760  -0.760   0.117  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.652  -0.388  -0.465  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.387  -1.032  -0.199  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.305  -2.070   0.684  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.066  -2.644   0.917  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055  -2.180   0.275  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.006  -1.128  -0.625  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.965  -0.520  -1.380  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.430  -0.653  -1.465  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.203   0.179  -0.553  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.438  -0.076   0.764  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.962  -1.235   1.335  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.112  -1.633   2.666  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.150   0.800   1.548  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.640   1.926   1.062  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.417   2.911   1.857  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.412   2.195  -0.266  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.849   3.251  -0.802  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.719   1.351  -1.041  0.00  0.00           N+0
HETATM   23  O   UNK     0      -3.484   1.610  -2.379  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.253   0.459  -2.102  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.044   0.399  -1.758  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.226  -0.578  -0.841  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.804   1.913  -2.640  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.997   1.464  -1.714  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.409   1.417  -0.291  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.639   0.979  -2.070  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.818   0.531  -1.156  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.487   0.050  -1.469  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.979  -0.000  -2.733  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.673  -0.475  -2.954  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.119  -0.896  -1.913  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.371  -0.855  -0.631  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.190  -1.209   0.581  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.527  -1.747   0.864  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.613  -0.763   0.856  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.900  -1.253   1.061  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.080  -2.623   1.240  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.384  -3.134   1.455  0.00  0.00           C+0
HETATM   43  N   UNK     0      -4.969  -0.439   1.088  0.00  0.00           N+0
HETATM   44  C   UNK     0      -4.847   0.889   0.918  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.000   1.819   0.942  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.574   1.371   0.715  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.419   2.610   0.552  0.00  0.00           O+0
HETATM   48  N   UNK     0      -2.484   0.556   0.686  0.00  0.00           N+0
HETATM   49  O   UNK     0      -1.231   1.063   0.486  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.801  -0.939   1.521  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.886  -0.451   0.894  0.00  0.00           N+0
HETATM   52  C   UNK     0       1.646  -0.389  -0.437  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.300  -0.013   1.866  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.667  -0.617   0.912  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.214  -1.815   0.272  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.366  -0.093   0.465  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.684  -0.658  -0.493  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.426  -0.327  -1.067  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.094  -0.920  -2.301  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.910  -0.714  -2.941  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.032   0.111  -2.376  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.232   0.725  -1.156  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.546   1.569  -0.418  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.939   2.059  -0.579  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.894   1.196   0.120  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.397   0.043  -0.364  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.065  -0.409  -1.627  0.00  0.00           O+0
HETATM   68  C   UNK     0      -3.628  -1.625  -2.068  0.00  0.00           C+0
HETATM   69  N   UNK     0      -4.258  -0.699   0.408  0.00  0.00           N+0
HETATM   70  C   UNK     0      -4.608  -0.293   1.636  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.535  -1.046   2.522  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.076   0.898   2.103  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.404   1.292   3.270  0.00  0.00           O+0
HETATM   74  N   UNK     0      -3.237   1.644   1.384  0.00  0.00           N+0
HETATM   75  O   UNK     0      -2.723   2.837   1.873  0.00  0.00           O+0
HETATM   76  C   UNK     0       0.249   1.862   0.710  0.00  0.00           C+0
HETATM   77  N   UNK     0       1.428   1.203   0.608  0.00  0.00           N+0
HETATM   78  C   UNK     0       1.472   0.488  -0.524  0.00  0.00           C+0
HETATM   79 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+0
HETATM   80  H   UNK     0       8.107  -0.050   0.279  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.080  -1.345   1.141  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.206   1.716  -0.953  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.979   0.622  -2.125  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.986   1.646  -0.973  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.808  -1.581   0.842  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.682   0.433  -1.181  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.171  -2.490   1.230  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.975  -3.481   1.621  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.031  -2.640   0.424  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.752  -1.726  -1.317  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.764  -0.444  -2.528  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.410  -1.038   3.286  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.926  -2.729   2.782  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.168  -1.464   2.957  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.186   2.426   2.478  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.692   3.432   2.531  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.929   3.619   1.190  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.858   2.339  -2.683  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.701   1.139  -2.817  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.825   1.004  -2.128  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.783   2.256  -2.376  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.500   1.945  -3.671  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.352   1.988  -0.195  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.539   0.338  -0.045  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.638   1.896   0.337  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.332   1.000  -3.103  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.188   0.535  -0.116  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.572   0.321  -3.576  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.313  -0.498  -3.977  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.136  -1.269  -2.058  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.820  -2.551   0.124  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.487  -2.321   1.839  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.523  -3.409   2.541  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.156  -2.349   1.234  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.617  -4.005   0.820  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.735   2.787   1.445  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.423   2.007  -0.043  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.828   1.385   1.576  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.085   1.741  -0.267  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.655  -1.117   2.594  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.765  -0.170   1.379  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.897   0.864   2.332  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.250  -0.397   2.198  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.283  -1.642  -0.833  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.626  -2.727   0.495  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.263  -2.035   0.588  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.977   0.795   0.899  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.197  -1.564  -0.910  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.816  -1.573  -2.770  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.650  -1.163  -3.887  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.959   0.308  -2.884  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.991   3.079  -0.165  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.157   2.098  -1.678  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.482  -2.443  -1.319  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.183  -1.963  -3.034  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.721  -1.528  -2.269  0.00  0.00           H+0
HETATM  137  H   UNK     0      -4.992  -1.431   3.420  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.927  -1.946   2.005  0.00  0.00           H+0
HETATM  139  H   UNK     0      -6.297  -0.344   2.862  0.00  0.00           H+0
HETATM  140  H   UNK     0      -3.055   3.139   2.776  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.038   2.507   1.518  0.00  0.00           H+0
HETATM  142  H   UNK     0       2.144   1.270   1.353  0.00  0.00           H+0
CONECT    1    2   80   81                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   82   83   84                                             
CONECT    4    2    5   85                                                  
CONECT    5    4    6   86                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8   87                                                  
CONECT    8    7    9   88                                                  
CONECT    9    8   10   89                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   90   91                                             
CONECT   13   12   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   92   93   94                                             
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   95   96   97                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   13                                                  
CONECT   23   22   98                                                       
CONECT   24   11   25   99                                                  
CONECT   25   24   26  100                                                  
CONECT   26   25    6   10                                                  
CONECT   27   28  101  102                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28  103  104  105                                             
CONECT   30   28   31  106                                                  
CONECT   31   30   32  107                                                  
CONECT   32   31   33   52                                                  
CONECT   33   32   34  108                                                  
CONECT   34   33   35  109                                                  
CONECT   35   34   36  110                                                  
CONECT   36   35   37   52                                                  
CONECT   37   36   38   50                                                  
CONECT   38   37   39  111  112                                             
CONECT   39   38   40   48                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41  113  114  115                                             
CONECT   43   40   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44  116  117  118                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   39                                                  
CONECT   49   48  119                                                       
CONECT   50   37   51  120                                                  
CONECT   51   50   52  121                                                  
CONECT   52   51   32   36                                                  
CONECT   53   54  122  123                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  124  125  126                                             
CONECT   56   54   57  127                                                  
CONECT   57   56   58  128                                                  
CONECT   58   57   59   78                                                  
CONECT   59   58   60  129                                                  
CONECT   60   59   61  130                                                  
CONECT   61   60   62  131                                                  
CONECT   62   61   63   78                                                  
CONECT   63   62   64   76                                                  
CONECT   64   63   65  132  133                                             
CONECT   65   64   66   74                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67  134  135  136                                             
CONECT   69   66   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70  137  138  139                                             
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   65                                                  
CONECT   75   74  140                                                       
CONECT   76   63   77  141                                                  
CONECT   77   76   78  142                                                  
CONECT   78   77   58   62                                                  
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    3                                                            
CONECT   83    3                                                            
CONECT   84    3                                                            
CONECT   85    4                                                            
CONECT   86    5                                                            
CONECT   87    7                                                            
CONECT   88    8                                                            
CONECT   89    9                                                            
CONECT   90   12                                                            
CONECT   91   12                                                            
CONECT   92   16                                                            
CONECT   93   16                                                            
CONECT   94   16                                                            
CONECT   95   19                                                            
CONECT   96   19                                                            
CONECT   97   19                                                            
CONECT   98   23                                                            
CONECT   99   24                                                            
CONECT  100   25                                                            
CONECT  101   27                                                            
CONECT  102   27                                                            
CONECT  103   29                                                            
CONECT  104   29                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   31                                                            
CONECT  108   33                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   55                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   59                                                            
CONECT  130   60                                                            
CONECT  131   61                                                            
CONECT  132   64                                                            
CONECT  133   64                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
CONECT  136   68                                                            
CONECT  137   71                                                            
CONECT  138   71                                                            
CONECT  139   71                                                            
CONECT  140   75                                                            
CONECT  141   76                                                            
CONECT  142   77                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  294    0
END
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3D PDB for NP0011475 (Hexadehydroastechrome)

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SMILES for NP0011475 (Hexadehydroastechrome)
[Fe].[H]ON1C(=O)C(=NC(OC([H])([H])[H])=C1C([H])([H])C1=C([H])N([H])C2=C1C([H])=C([H])C([H])=C2\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H].[H]ON1C(=O)C(=NC(OC([H])([H])[H])=C1C([H])([H])C1=C([H])N([H])C2=C1C([H])=C([H])C([H])=C2\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H].[H]ON1C(=O)C(=NC(OC([H])([H])[H])=C1C([H])([H])C1=C([H])N([H])C2=C1C([H])=C([H])C([H])=C2\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0011475 (Hexadehydroastechrome)
InChI=1S/3C20H21N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-9,11,21,25H,1,10H2,2-4H3;/b3*9-8+;
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC60H63FeN9O9
Average Mass1110.0630 Da
Monoisotopic Mass1109.40981 Da
IUPAC Nametris(1-hydroxy-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-1,2-dihydropyrazin-2-one) iron
Traditional Nametris(1-hydroxy-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)pyrazin-2-one) iron
CAS Registry NumberNot Available
SMILES
[Fe].COC1=C(CC2=CNC3=C2C=CC=C3\C=C\C(C)=C)N(O)C(=O)C(C)=N1.COC1=C(CC2=CNC3=C2C=CC=C3\C=C\C(C)=C)N(O)C(=O)C(C)=N1.COC1=C(CC2=CNC3=C2C=CC=C3\C=C\C(C)=C)N(O)C(=O)C(C)=N1
InChI Identifier
InChI=1S/3C20H21N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-9,11,21,25H,1,10H2,2-4H3;/b3*9-8+;
InChI KeyVMCQADISIPBQMN-VMBSUALFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus fumigatusNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndoles  
Direct Parent3-alkylindoles  
Alternative Parents
Substituents
  • 3-alkylindole
    • 

  • Styrene
    • 

  • Methoxypyrazine
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • Organic transition metal salt
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.28ALOGPS
logP3.38ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)5.71ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.92 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity112.68 m³·mol⁻¹ChemAxon
Polarizability38.71 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020336  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436024  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588796  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References