NP-MRD: Showing NP-Card for Acremine G (NP0007471)

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Record Information

Version

2.0

Created at

2020-12-09 04:20:44 UTC

Updated at

2021-07-15 16:57:41 UTC

NP-MRD ID

NP0007471

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremine G

Provided By

NPAtlas

Description

Acremine G is found in Acremonium. Acremine G was first documented in 2008 (PMID: 18154270).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118403D          

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     RDKit          3D

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  Mrv1652306242118403D          

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    0.5575    1.7462    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.6813    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    4.2461   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    4.5293   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    4.8928   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.9528   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.7183    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -0.3963   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -1.4348    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -1.4631   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -2.0392    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.2839    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -0.0162    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.4847    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7393   -1.6520 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 15  2  1  0  0  0  0
 23  4  1  0  0  0  0
 12  5  1  0  0  0  0
 23 14  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  6  0  0  0
  6 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2O[C@]34C(=O)C(=C([H])C(=O)[C@]3(\C([H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])=C(C([H])([H])[H])C4([H])[H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3/b7-6+/t17-,23-,24+/m0/s1

> <INCHI_KEY>
ZJBCEAAFFNQWIJ-KXCFGYIFSA-N

> <FORMULA>
C24H26O5

> <MOLECULAR_WEIGHT>
394.467

> <EXACT_MASS>
394.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
24.09554438108563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,10R)-6-hydroxy-10-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7,12,16-pentaene-11,14-dione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.198689592000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.68706235267567

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.151915861430878

> <JCHEM_PKA_STRONGEST_BASIC>
-1.623255397203811

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
113.18220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10R)-6-hydroxy-10-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7,12,16-pentaene-11,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.4715   -0.5319    4.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.2399    2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -1.2786    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -1.1496    0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5605   -1.2996   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.4752   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -2.5638   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107   -3.7725   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -1.4970   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451   -1.6322   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -0.3294   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -0.2225   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    0.9230    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    1.2220    0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3340    1.1650    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    2.5835    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    3.5855    0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    2.8177   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    4.1808   -1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    1.7892   -2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    0.4453   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.5600   -2.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.2407   -0.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7124    0.3399    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.0149   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.0756    0.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7795   -1.2904   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    0.2670    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.0587   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.6205    4.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -0.2082    4.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.0322    4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -2.2571    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -1.8707   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -3.2823   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -3.9066   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706   -2.0352   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741   -2.4409   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746   -0.6746   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.5362   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    1.7462    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.6813    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    4.2461   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    4.5293   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    4.8928   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.9528   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.7183    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -0.3963   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -1.4348    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -1.4631   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -2.0392    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.2839    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -0.0162    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.4847    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7393   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  6
 15  2  1  0
 23  4  1  0
 12  5  1  0
 23 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  6
  6 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 15 41  1  0
 15 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  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      -0.472  -0.532   4.045  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.302  -0.240   2.576  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.133  -1.279   1.759  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.183  -1.150   0.282  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.561  -1.300  -0.252  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.002  -2.475  -0.837  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.292  -2.564  -1.318  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.711  -3.773  -1.906  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.163  -1.497  -1.229  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.545  -1.632  -1.759  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.714  -0.329  -0.645  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.409  -0.223  -0.153  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.937   0.923   0.432  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.578   1.222   0.652  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.334   1.165   2.137  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.330   2.583   0.112  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.387   3.586   0.869  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.017   2.818  -1.292  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.041   4.181  -1.881  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.233   1.789  -2.106  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.179   0.445  -1.541  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.035  -0.560  -2.283  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.293   0.241  -0.093  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.712   0.340   0.352  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.734  -0.015  -0.407  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.160   0.076   0.015  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.779  -1.290  -0.306  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.279   0.267   1.508  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.835   1.059  -0.703  0.00  0.00           O+0
HETATM   30  H   UNK     0      -0.599  -1.621   4.224  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.413  -0.208   4.628  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.414  -0.032   4.394  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.049  -2.257   2.191  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.520  -1.871  -0.201  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.287  -3.282  -0.884  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.622  -3.907  -2.272  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.471  -2.035  -2.811  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.074  -2.441  -1.191  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.075  -0.675  -1.733  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.378   0.536  -0.559  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.558   1.746   2.456  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.204   1.681   2.636  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.572   4.246  -2.806  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.075   4.529  -2.054  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.435   4.893  -1.152  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.466   1.953  -3.149  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.919   0.718   1.338  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.529  -0.396  -1.401  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.731  -1.435   0.209  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.811  -1.463  -1.396  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.060  -2.039   0.126  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.016   1.284   1.830  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.315  -0.016   1.793  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.610  -0.485   1.979  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.846   0.739  -1.652  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   15                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   23   34                                             
CONECT    5    4    6   12                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   36                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9   37   38   39                                             
CONECT   11    9   12   40                                                  
CONECT   12   11   13    5                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   23                                             
CONECT   15   14    2   41   42                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   43   44   45                                             
CONECT   20   18   21   46                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24    4   14                                             
CONECT   24   23   25   47                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26   49   50   51                                             
CONECT   28   26   52   53   54                                             
CONECT   29   26   55                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
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    4.7795   -1.2904   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    0.2670    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6221   -3.9066   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0741   -2.4409   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746   -0.6746   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.5362   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    1.7462    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5717    4.2461   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    4.5293   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    4.8928   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.9528   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.7183    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -0.3963   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -1.4348    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -1.4631   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -2.0392    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.2839    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -0.0162    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.4847    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7393   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
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 14 13  1  1
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 24 25  2  0
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 26 28  1  0
 26 29  1  6
 15  2  1  0
 23  4  1  0
 12  5  1  0
 23 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  6
  6 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
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 11 40  1  0
 15 41  1  0
 15 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₅

Average Mass

394.4670 Da

Monoisotopic Mass

394.17802 Da

IUPAC Name

(1R,9S,10R)-6-hydroxy-10-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7,12,16-pentaene-11,14-dione

Traditional Name

(1R,9S,10R)-6-hydroxy-10-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-5,13,16-trimethyl-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3,5,7,12,16-pentaene-11,14-dione

CAS Registry Number

Not Available

SMILES

CC1=C[C@H]2C3=CC(O)=C(C)C=C3O[C@@]3(C1)C(=O)C(C)=CC(=O)[C@]23\C=C\C(C)(C)O

InChI Identifier

InChI=1S/C24H26O5/c1-13-8-17-16-11-18(25)14(2)9-19(16)29-24(12-13)21(27)15(3)10-20(26)23(17,24)7-6-22(4,5)28/h6-11,17,25,28H,12H2,1-5H3/b7-6+/t17-,23-,24-/m0/s1

InChI Key

ZJBCEAAFFNQWIJ-KXCFGYIFSA-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
Acremonium	NPAtlas	18154270

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.22	ALOGPS
logP	4.2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.15	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.18 m³·mol⁻¹	ChemAxon
Polarizability	24.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Arnone A, Nasini G, Panzeri W, de Pava OV, Malpezzi L: Acremine G, dimeric metabolite from cultures of Acremonium byssoides A20. J Nat Prod. 2008 Jan;71(1):146-9. doi: 10.1021/np070413e. Epub 2007 Dec 22. [PubMed:18154270 ]

Showing NP-Card for Acremine G (NP0007471)

MOL for NP0007471 (Acremine G)

3D MOL for NP0007471 (Acremine G)

3D SDF for NP0007471 (Acremine G)

3D-SDF for NP0007471 (Acremine G)

PDB for NP0007471 (Acremine G)

3D PDB for NP0007471 (Acremine G)

SMILES for NP0007471 (Acremine G)

INCHI for NP0007471 (Acremine G)

Structure for NP0007471 (Acremine G)

3D Structure for NP0007471 (Acremine G)