NP-MRD: Showing NP-Card for Aflatrem (NP0003314)

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Record Information

Version

1.0

Created at

2020-12-09 00:33:01 UTC

Updated at

2021-07-15 16:46:06 UTC

NP-MRD ID

NP0003314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aflatrem

Provided By

NPAtlas

Description

Aflatrem belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Aflatrem is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Aflatrem is found in Aspergillus sp. It was first documented in 1979 (PMID: 108599). Based on a literature review very few articles have been published on Aflatrem (PMID: 32354705) (PMID: 30635379) (PMID: 30425054) (PMID: 30108412) (PMID: 29990635) (PMID: 29869954).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 76 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    6.1302    2.5114   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 27 34  1  6
 34 35  1  0
 35 36  1  1
 35 37  1  0
 14  6  1  0
 32 16  1  0
 14 10  2  0
 30 19  1  0
 32 12  1  0
 27 21  1  0
 35 25  1  0
  1 38  1  0
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  2 40  1  0
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  4 43  1  0
  5 44  1  0
  5 45  1  0
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  7 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
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 18 56  1  0
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 20 58  1  0
 22 59  1  0
 25 60  1  1
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 31 65  1  0
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 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
M  END


  Mrv1652307012117083D          

 76 82  0  0  0  0            999 V2000
   -7.5957    0.5303    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    0.8711   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121    0.3227   -0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8211    0.5378   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130   -1.1280    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.1491    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    2.2470    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    3.0645    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.7980    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.7198    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.2420    1.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    0.1584    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -0.0924    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.9024    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.2986   -0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7780   -1.2036   -0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1285   -2.3594   -1.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3250   -1.9296   -1.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9454   -1.5096   -0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1119   -2.6225    0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -0.9415   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -1.2385   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -1.1127   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -1.5700   -2.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.4019   -0.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2308   -0.6906    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -0.0545    0.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2582    0.2930    1.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9164   -0.3697    1.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1812   -0.4611    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1668    0.8755   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -0.9023    0.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3783   -2.0464    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1314   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.0649   -0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5756    1.8470    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615    1.4571   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -0.1368    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958    0.9432    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    1.5494   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    1.3427   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -0.3892   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.8724   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4414   -1.4730    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -1.3722    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -1.7531   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    2.4371    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    3.9091    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    3.4205    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.6862    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -2.1723    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -1.2820   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -0.3133   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -3.3047   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.5447   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.7786   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -1.1272   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -3.4036   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.5564   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -0.5788   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    1.4003    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.0503    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.4359    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.1483    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.2859   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    0.8184   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    1.6047    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -3.0238    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -2.0701    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.7613    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    2.4681   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    1.1942    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.4573    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.7604   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.4386   -2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    2.5114   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 27 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 14  6  1  0  0  0  0
 32 16  1  0  0  0  0
 14 10  2  0  0  0  0
 30 19  1  0  0  0  0
 32 12  1  0  0  0  0
 27 21  1  0  0  0  0
 35 25  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
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 11 50  1  0  0  0  0
 15 51  1  0  0  0  0
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 16 53  1  6  0  0  0
 17 54  1  0  0  0  0
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 18 57  1  0  0  0  0
 20 58  1  0  0  0  0
 22 59  1  0  0  0  0
 25 60  1  1  0  0  0
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 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C([H])C(=O)[C@]4([H])O[C@]3(OC4(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]1(C3=C(C4=C(N3[H])C([H])=C([H])C([H])=C4C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
YVDJBQQJIDPRKP-SLUQHKSNSA-N

> <FORMULA>
C32H39NO4

> <MOLECULAR_WEIGHT>
501.667

> <EXACT_MASS>
501.28790874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.57929334477144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
6.052038274666668

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.788116584958473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.617501355950719

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4033673277239957

> <JCHEM_POLAR_SURFACE_AREA>
71.55

> <JCHEM_REFRACTIVITY>
144.59510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -7.5957    0.5303    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    0.8711   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121    0.3227   -0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8211    0.5378   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130   -1.1280    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.1491    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    2.2470    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    3.0645    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.7980    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.7198    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.2420    1.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    0.1584    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2295    0.9024    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.2986   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.2036   -0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1285   -2.3594   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3004   -0.9415   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -1.2385   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -1.1127   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -1.5700   -2.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.4019   -0.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0019   -0.0545    0.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9164   -0.3697    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -0.4611    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1668    0.8755   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -0.9023    0.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3783   -2.0464    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1314   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.0649   -0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5756    1.8470    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615    1.4571   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -0.1368    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958    0.9432    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    1.5494   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    1.3427   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -0.3892   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.8724   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4414   -1.4730    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -1.3722    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -1.7531   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    2.4371    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    3.9091    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    3.4205    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.6862    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -2.1723    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -1.2820   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -0.3133   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -3.3047   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.5447   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.7786   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -1.1272   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -3.4036   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.5564   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -0.5788   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    1.4003    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.0503    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.4359    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.1483    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.2859   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    0.8184   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    1.6047    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -3.0238    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -2.0701    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.7613    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    2.4681   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    1.1942    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.4573    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.7604   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.4386   -2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    2.5114   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 27 34  1  6
 34 35  1  0
 35 36  1  1
 35 37  1  0
 14  6  1  0
 32 16  1  0
 14 10  2  0
 30 19  1  0
 32 12  1  0
 27 21  1  0
 35 25  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 22 59  1  0
 25 60  1  1
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
M  END

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      -7.596   0.530   0.572  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.723   0.871  -0.357  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.312   0.323  -0.334  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.821   0.538  -1.766  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.413  -1.128   0.025  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.548   1.149   0.619  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.138   2.247   1.258  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.448   3.064   2.127  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.122   2.798   2.384  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.506   1.720   1.770  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.254   1.242   1.857  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.161   0.158   1.069  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.382  -0.092   0.439  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.229   0.902   0.889  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.243  -1.299  -0.422  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.778  -1.204  -0.749  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.129  -2.359  -1.368  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.325  -1.930  -1.630  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.945  -1.510  -0.353  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.112  -2.623   0.470  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.300  -0.942  -0.574  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.946  -1.238  -1.697  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.420  -1.113  -1.683  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.108  -1.570  -2.602  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.977  -0.402  -0.487  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.231  -0.691   0.666  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.002  -0.055   0.374  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.258   0.293   1.607  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.916  -0.370   1.756  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.181  -0.461   0.430  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.167   0.876  -0.282  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.230  -0.902   0.616  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.378  -2.046   1.583  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.334   1.131  -0.284  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.643   1.065  -0.675  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.576   1.847   0.222  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.761   1.457  -2.114  0.00  0.00           C+0
HETATM   38  H   UNK     0      -7.414  -0.137   1.402  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.596   0.943   0.521  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.031   1.549  -1.131  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.377   1.343  -2.288  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.971  -0.389  -2.357  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.763   0.872  -1.736  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.441  -1.473   0.268  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.805  -1.372   0.921  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.061  -1.753  -0.833  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.171   2.437   1.040  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.918   3.909   2.614  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.536   3.421   3.066  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.515   1.686   2.458  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.505  -2.172   0.206  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.781  -1.282  -1.356  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.640  -0.313  -1.382  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.152  -3.305  -0.834  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.602  -2.545  -2.375  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.878  -2.779  -2.031  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.322  -1.127  -2.399  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.379  -3.404  -0.066  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.416  -1.556  -2.576  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.048  -0.579  -0.353  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.148   1.400   1.779  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.873  -0.050   2.490  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.146  -1.436   2.051  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.314   0.148   2.496  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.118   1.286  -0.370  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.648   0.818  -1.279  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.702   1.605   0.355  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.123  -3.024   1.185  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.440  -2.070   1.929  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.194  -1.761   2.504  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.224   2.468  -0.461  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.282   1.194   0.780  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.047   2.457   0.968  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.421   0.760  -2.687  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.760   1.439  -2.598  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.130   2.511  -2.197  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   41   42   43                                             
CONECT    5    3   44   45   46                                             
CONECT    6    3    7   14                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   50                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    6   10                                                  
CONECT   15   13   16   51   52                                             
CONECT   16   15   17   32   53                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   21   30                                             
CONECT   20   19   58                                                       
CONECT   21   19   22   27                                                  
CONECT   22   21   23   59                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   35   60                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   34   21                                             
CONECT   28   27   29   61   62                                             
CONECT   29   28   30   63   64                                             
CONECT   30   29   31   32   19                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   33   16   12                                             
CONECT   33   32   68   69   70                                             
CONECT   34   27   35                                                       
CONECT   35   34   36   37   25                                             
CONECT   36   35   71   72   73                                             
CONECT   37   35   74   75   76                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   25                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
   -7.5957    0.5303    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    0.8711   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121    0.3227   -0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8211    0.5378   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130   -1.1280    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.1491    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    2.2470    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    3.0645    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.7980    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.7198    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.2420    1.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    0.1584    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -0.0924    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.9024    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.2986   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.2036   -0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1285   -2.3594   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -1.9296   -1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -1.5096   -0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1119   -2.6225    0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -0.9415   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -1.2385   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -1.1127   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -1.5700   -2.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.4019   -0.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2308   -0.6906    0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -0.0545    0.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2582    0.2930    1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.3697    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -0.4611    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1668    0.8755   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -0.9023    0.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3783   -2.0464    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1314   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.0649   -0.6748 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5756    1.8470    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615    1.4571   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -0.1368    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958    0.9432    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    1.5494   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    1.3427   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -0.3892   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.8724   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4414   -1.4730    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -1.3722    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -1.7531   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    2.4371    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    3.9091    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    3.4205    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.6862    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053   -2.1723    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -1.2820   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -0.3133   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -3.3047   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.5447   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.7786   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -1.1272   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -3.4036   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.5564   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -0.5788   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    1.4003    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.0503    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.4359    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.1483    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.2859   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    0.8184   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    1.6047    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -3.0238    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -2.0701    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.7613    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    2.4681   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    1.1942    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.4573    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.7604   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.4386   -2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    2.5114   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 27 34  1  6
 34 35  1  0
 35 36  1  1
 35 37  1  0
 14  6  1  0
 32 16  1  0
 14 10  2  0
 30 19  1  0
 32 12  1  0
 27 21  1  0
 35 25  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 22 59  1  0
 25 60  1  1
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8,10,12,20-pentaen-22-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=C2C3=C(NC2=CC=C1)[C@@]1(C)[C@H](C3)CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]12C)OC4(C)C

InChI Identifier

InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1

InChI Key

YVDJBQQJIDPRKP-SLUQHKSNSA-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	108599

Species Where Detected

Species Name	Source	Reference
Aspergillus flavus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
3-alkylindole
Indole
Indole or derivatives
Dihydropyranone
Ketal
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Meta-dioxolane
Cyclic alcohol
Ketone
Acetal
Oxacycle
Azacycle
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organonitrogen compound
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	6.06	ALOGPS
logP	6.05	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.6 m³·mol⁻¹	ChemAxon
Polarizability	57.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013289

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023585

Chemspider ID

19976660

KEGG Compound ID

C20555

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21118293

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gallagher RT, Wilson BJ: Aflatrem, the tremorgenic mycotoxin from Aspergillus flavus. Mycopathologia. 1979 Feb 28;66(3):183-5. doi: 10.1007/BF00683969. [PubMed:108599 ]
Will I, Das B, Trinh T, Brachmann A, Ohm RA, de Bekker C: Genetic Underpinnings of Host Manipulation by Ophiocordyceps as Revealed by Comparative Transcriptomics. G3 (Bethesda). 2020 Jul 7;10(7):2275-2296. doi: 10.1534/g3.120.401290. [PubMed:32354705 ]
Lohmar JM, Puel O, Cary JW, Calvo AM: The Aspergillus flavus rtfA Gene Regulates Plant and Animal Pathogenesis and Secondary Metabolism. Appl Environ Microbiol. 2019 Mar 6;85(6). pii: AEM.02446-18. doi: 10.1128/AEM.02446-18. Print 2019 Mar 15. [PubMed:30635379 ]
Cary JW, Entwistle S, Satterlee T, Mack BM, Gilbert MK, Chang PK, Scharfenstein L, Yin Y, Calvo AM: The Transcriptional Regulator Hbx1 Affects the Expression of Thousands of Genes in the Aflatoxin-Producing Fungus Aspergillus flavus. G3 (Bethesda). 2019 Jan 9;9(1):167-178. doi: 10.1534/g3.118.200870. [PubMed:30425054 ]
Frisvad JC, Hubka V, Ezekiel CN, Hong SB, Novakova A, Chen AJ, Arzanlou M, Larsen TO, Sklenar F, Mahakarnchanakul W, Samson RA, Houbraken J: Taxonomy of Aspergillus section Flavi and their production of aflatoxins, ochratoxins and other mycotoxins. Stud Mycol. 2019 Jun;93:1-63. doi: 10.1016/j.simyco.2018.06.001. Epub 2018 Jul 31. [PubMed:30108412 ]
Lv Y, Lv A, Zhai H, Zhang S, Li L, Cai J, Hu Y: Insight into the global regulation of laeA in Aspergillus flavus based on proteomic profiling. Int J Food Microbiol. 2018 Nov 2;284:11-21. doi: 10.1016/j.ijfoodmicro.2018.06.024. Epub 2018 Jul 2. [PubMed:29990635 ]
Ojiambo PS, Battilani P, Cary JW, Blum BH, Carbone I: Cultural and Genetic Approaches to Manage Aflatoxin Contamination: Recent Insights Provide Opportunities for Improved Control. Phytopathology. 2018 Sep;108(9):1024-1037. doi: 10.1094/PHYTO-04-18-0134-RVW. Epub 2018 Jul 19. [PubMed:29869954 ]
Cary JW, Harris-Coward P, Scharfenstein L, Mack BM, Chang PK, Wei Q, Lebar M, Carter-Wientjes C, Majumdar R, Mitra C, Banerjee S, Chanda A: The Aspergillus flavus Homeobox Gene, hbx1, is Required for Development and Aflatoxin Production. Toxins (Basel). 2017 Oct 12;9(10). pii: toxins9100315. doi: 10.3390/toxins9100315. [PubMed:29023405 ]
Chang PK, Scharfenstein LL, Li RW, Arroyo-Manzanares N, De Saeger S, Diana Di Mavungu J: Aspergillus flavus aswA, a gene homolog of Aspergillus nidulans oefC, regulates sclerotial development and biosynthesis of sclerotium-associated secondary metabolites. Fungal Genet Biol. 2017 Jul;104:29-37. doi: 10.1016/j.fgb.2017.04.006. Epub 2017 Apr 22. [PubMed:28442441 ]
Fountain JC, Bajaj P, Nayak SN, Yang L, Pandey MK, Kumar V, Jayale AS, Chitikineni A, Lee RD, Kemerait RC, Varshney RK, Guo B: Responses of Aspergillus flavus to Oxidative Stress Are Related to Fungal Development Regulator, Antioxidant Enzyme, and Secondary Metabolite Biosynthetic Gene Expression. Front Microbiol. 2016 Dec 21;7:2048. doi: 10.3389/fmicb.2016.02048. eCollection 2016. [PubMed:28066369 ]
Fountain JC, Bajaj P, Pandey M, Nayak SN, Yang L, Kumar V, Jayale AS, Chitikineni A, Zhuang W, Scully BT, Lee RD, Kemerait RC, Varshney RK, Guo B: Oxidative stress and carbon metabolism influence Aspergillus flavus transcriptome composition and secondary metabolite production. Sci Rep. 2016 Dec 12;6:38747. doi: 10.1038/srep38747. [PubMed:27941917 ]
Gilbert MK, Mack BM, Wei Q, Bland JM, Bhatnagar D, Cary JW: RNA sequencing of an nsdC mutant reveals global regulation of secondary metabolic gene clusters in Aspergillus flavus. Microbiol Res. 2016 Jan;182:150-61. doi: 10.1016/j.micres.2015.08.007. Epub 2015 Sep 2. [PubMed:26686623 ]
Lenta BN, Ngatchou J, Kenfack PT, Neumann B, Stammler HG, Sewald N: Crystal and mol-ecular structure of aflatrem. Acta Crystallogr E Crystallogr Commun. 2015 Oct 17;71(Pt 11):o867-8. doi: 10.1107/S2056989015019040. eCollection 2015 Nov 1. [PubMed:26594569 ]

Showing NP-Card for Aflatrem (NP0003314)

MOL for NP0003314 (Aflatrem)

3D MOL for NP0003314 (Aflatrem)

3D SDF for NP0003314 (Aflatrem)

3D-SDF for NP0003314 (Aflatrem)

PDB for NP0003314 (Aflatrem)

3D PDB for NP0003314 (Aflatrem)

SMILES for NP0003314 (Aflatrem)

INCHI for NP0003314 (Aflatrem)

Structure for NP0003314 (Aflatrem)

3D Structure for NP0003314 (Aflatrem)