NP-MRD: Showing NP-Card for acropyrone (NP0036829)

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Record Information

Version

2.0

Created at

2021-06-20 19:54:02 UTC

Updated at

2021-06-30 00:08:42 UTC

NP-MRD ID

NP0036829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acropyrone

Provided By

JEOL Database JEOL Logo

Description

acropyrone is found in Acronychia pedunculata. acropyrone was first documented in 2012 (Kouloura, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121543D          

 80 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
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   -3.6941    6.2083   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    5.4396   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    2.8973    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    1.5101    5.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    0.2147    5.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.0116    4.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 24 26  2  0
 30 33  1  0
 24 25  1  0
 33 34  2  0
 10 12  1  0
 21 22  2  0
 12 35  2  0
 18 13  1  0
 35 37  1  0
 37  3  2  0
 13 12  1  0
  3  4  1  0
  4 10  2  0
 18 27  1  0
  3  2  1  0
 13 14  1  0
  2  1  1  0
 19 18  2  0
 37 38  1  0
 14 15  1  0
 38 39  1  0
 27 23  2  0
 38 40  2  0
 15 16  1  0
 35 36  1  0
 23 22  1  0
  4  5  1  0
 15 17  1  0
  5  6  1  0
 21 19  1  0
  6  7  2  3
 30 31  1  1
  7  8  1  0
 21 34  1  0
  7  9  1  0
 30 32  1  0
 27 28  1  0
 22 29  1  0
 10 11  1  0
 23 24  1  0
 19 20  1  0
 33 75  1  0
 34 76  1  0
 13 54  1  6
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
 36 77  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 28 68  1  0
 11 53  1  0
 20 64  1  0
M  END


  Mrv1652306202121543D          

 80 82  0  0  0  0            999 V2000
    1.8209   -1.7126    4.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.6007    3.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -0.8921    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -1.5923    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -3.1085    1.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6182   -3.6210    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -4.2807    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -4.6350    3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -4.7205    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.8517    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.5878   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    0.5617    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    1.3174   -0.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4708    2.3376   -0.8815 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9242    2.9568   -2.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0182    3.9979   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    1.9138   -3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.7945   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    3.0487   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    3.9274   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    3.4792   -2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    2.6241   -3.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.3373   -3.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.3523   -4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    0.3625   -4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.4995   -4.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    0.9502   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.2939   -2.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    2.9937   -3.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    4.3622   -3.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3641    4.2979   -3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    4.9636   -5.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    5.2127   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    4.8043   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    1.2177    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    2.5941    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.5041    2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    1.2696    3.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    0.6956    4.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    2.3958    4.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -2.1747    3.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -0.7350    4.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -2.3549    5.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -3.5286    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -3.4851    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -3.4246    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -4.3247    3.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -5.7194    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -4.1590    4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -5.8087    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -4.2591    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -4.4430    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.1106   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.5745   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    1.8225   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    3.1583   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    3.4810   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    3.5399   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.7829   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    4.4787   -2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    2.3973   -4.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.2482   -3.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    1.3017   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    3.4083    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.6592   -4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    0.9989   -5.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424    0.6871   -3.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -0.6576   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965    3.6782   -4.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    5.2913   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    3.8305   -2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    4.3582   -6.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    4.9762   -5.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    5.9881   -5.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    6.2083   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    5.4396   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    2.8973    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    1.5101    5.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    0.2147    5.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.0116    4.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 24 26  2  0  0  0  0
 30 33  1  0  0  0  0
 24 25  1  0  0  0  0
 33 34  2  0  0  0  0
 10 12  1  0  0  0  0
 21 22  2  0  0  0  0
 12 35  2  0  0  0  0
 18 13  1  0  0  0  0
 35 37  1  0  0  0  0
 37  3  2  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
 18 27  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 19 18  2  0  0  0  0
 37 38  1  0  0  0  0
 14 15  1  0  0  0  0
 38 39  1  0  0  0  0
 27 23  2  0  0  0  0
 38 40  2  0  0  0  0
 15 16  1  0  0  0  0
 35 36  1  0  0  0  0
 23 22  1  0  0  0  0
  4  5  1  0  0  0  0
 15 17  1  0  0  0  0
  5  6  1  0  0  0  0
 21 19  1  0  0  0  0
  6  7  2  3  0  0  0
 30 31  1  1  0  0  0
  7  8  1  0  0  0  0
 21 34  1  0  0  0  0
  7  9  1  0  0  0  0
 30 32  1  0  0  0  0
 27 28  1  0  0  0  0
 22 29  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 13 54  1  6  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 36 77  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 28 68  1  0  0  0  0
 11 53  1  0  0  0  0
 20 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C(=O)C([H])([H])[H])C2=C1C([H])=C([H])C(O2)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(O[H])C(C(=O)C([H])([H])[H])=C(OC([H])([H])[H])C(=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O8/c1-15(2)10-11-19-26(35)24(28(37)22(17(5)33)30(19)39-9)21(14-16(3)4)25-27(36)20-12-13-32(7,8)40-31(20)23(18(6)34)29(25)38/h10,12-13,16,21,35-38H,11,14H2,1-9H3/t21-/m0/s1

> <INCHI_KEY>
FABHBJUSRZUNRG-NRFANRHFSA-N

> <FORMULA>
C32H40O8

> <MOLECULAR_WEIGHT>
552.664

> <EXACT_MASS>
552.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.48952918695967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[(1S)-1-(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-methylbutyl]-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl}ethan-1-one

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
7.200768251999999

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
8.983770563625246

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.822418435149433

> <JCHEM_PKA_STRONGEST_BASIC>
-4.629770472183372

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
157.92299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[(1S)-1-(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)-3-methylbutyl]-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
    1.8209   -1.7126    4.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.6007    3.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -0.8921    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -1.5923    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -3.1085    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -3.6210    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -4.2807    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -4.6350    3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -4.7205    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.8517    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.5878   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    0.5617    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    1.3174   -0.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4708    2.3376   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    2.9568   -2.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0182    3.9979   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    1.9138   -3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.7945   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    3.0487   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    3.9274   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    3.4792   -2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    2.6241   -3.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.3373   -3.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.3523   -4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    0.3625   -4.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.4995   -4.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    0.9502   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.2939   -2.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    2.9937   -3.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    4.3622   -3.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3641    4.2979   -3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    4.9636   -5.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    5.2127   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    4.8043   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    1.2177    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    2.5941    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.5041    2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    1.2696    3.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    0.6956    4.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    2.3958    4.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -2.1747    3.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -0.7350    4.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -2.3549    5.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -3.5286    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -3.4851    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -3.4246    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -4.3247    3.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -5.7194    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -4.1590    4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -5.8087    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -4.2591    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -4.4430    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -1.1106   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.5745   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    1.8225   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    3.1583   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    3.4810   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    3.5399   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.7829   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    4.4787   -2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    2.3973   -4.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.2482   -3.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    1.3017   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    3.4083    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.6592   -4.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    0.9989   -5.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424    0.6871   -3.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -0.6576   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965    3.6782   -4.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    5.2913   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    3.8305   -2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    4.3582   -6.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    4.9762   -5.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    5.9881   -5.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    6.2083   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    5.4396   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    2.8973    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    1.5101    5.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    0.2147    5.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.0116    4.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 24 26  2  0
 30 33  1  0
 24 25  1  0
 33 34  2  0
 10 12  1  0
 21 22  2  0
 12 35  2  0
 18 13  1  0
 35 37  1  0
 37  3  2  0
 13 12  1  0
  3  4  1  0
  4 10  2  0
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  3  2  1  0
 13 14  1  0
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 19 18  2  0
 37 38  1  0
 14 15  1  0
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 15 16  1  0
 35 36  1  0
 23 22  1  0
  4  5  1  0
 15 17  1  0
  5  6  1  0
 21 19  1  0
  6  7  2  3
 30 31  1  1
  7  8  1  0
 21 34  1  0
  7  9  1  0
 30 32  1  0
 27 28  1  0
 22 29  1  0
 10 11  1  0
 23 24  1  0
 19 20  1  0
 33 75  1  0
 34 76  1  0
 13 54  1  6
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 16 60  1  0
 17 61  1  0
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 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
 36 77  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 28 68  1  0
 11 53  1  0
 20 64  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.821  -1.713   4.553  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.539  -1.601   3.924  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.645  -0.892   2.753  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.820  -1.592   1.549  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.768  -3.108   1.511  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.618  -3.621   1.215  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.463  -4.281   2.032  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.188  -4.635   3.467  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.816  -4.721   1.537  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.982  -0.852   0.360  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.126  -1.588  -0.789  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.010   0.562   0.333  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.295   1.317  -0.979  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.471   2.338  -0.882  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.924   2.957  -2.226  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.018   3.998  -1.966  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.439   1.914  -3.219  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.012   1.795  -1.676  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.586   3.049  -1.462  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.090   3.927  -0.535  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.713   3.479  -2.196  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.305   2.624  -3.133  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.785   1.337  -3.318  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.407   0.352  -4.252  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.891   0.363  -4.507  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.678  -0.500  -4.767  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.621   0.950  -2.614  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.058  -0.294  -2.825  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.386   2.994  -3.886  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.837   4.362  -3.884  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.364   4.298  -3.756  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.458   4.964  -5.242  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.281   5.213  -2.776  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.291   4.804  -1.979  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.772   1.218   1.555  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.746   2.594   1.558  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.548   0.504   2.752  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.203   1.270   3.981  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.760   0.696   4.986  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.687   2.396   4.117  0.00  0.00           O+0
HETATM   41  H   UNK     0       2.559  -2.175   3.888  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.179  -0.735   4.892  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.705  -2.355   5.431  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.172  -3.529   2.435  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.451  -3.485   0.738  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.939  -3.425   0.191  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.201  -4.325   3.814  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.254  -5.719   3.605  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.927  -4.159   4.119  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.912  -5.809   1.612  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.607  -4.259   2.137  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.988  -4.443   0.492  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.695  -1.111  -1.529  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.746   0.575  -1.644  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.331   1.823  -0.429  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.245   3.158  -0.197  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.079   3.481  -2.687  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.903   3.540  -1.510  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.657   4.783  -1.293  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.328   4.479  -2.900  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.846   2.397  -4.114  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.638   1.248  -3.553  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.232   1.302  -2.777  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.243   3.408   0.226  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.216  -0.659  -4.728  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.119   0.999  -5.365  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.442   0.687  -3.621  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.438  -0.658  -3.663  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.797   3.678  -4.551  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.823   5.291  -3.807  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.657   3.830  -2.808  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.860   4.358  -6.062  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.369   4.976  -5.374  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.829   5.988  -5.354  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.694   6.208  -2.638  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.892   5.440  -1.195  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.824   2.897   2.496  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.365   1.510   5.396  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.210   0.215   5.798  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.450  -0.012   4.518  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3   37    4    2                                                  
CONECT    4    3   10    5                                                  
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   47   48   49                                             
CONECT    9    7   50   51   52                                             
CONECT   10   12    4   11                                                  
CONECT   11   10   53                                                       
CONECT   12   10   35   13                                                  
CONECT   13   18   12   14   54                                             
CONECT   14   13   15   55   56                                             
CONECT   15   14   16   17   57                                             
CONECT   16   15   58   59   60                                             
CONECT   17   15   61   62   63                                             
CONECT   18   13   27   19                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   64                                                       
CONECT   21   22   19   34                                                  
CONECT   22   21   23   29                                                  
CONECT   23   27   22   24                                                  
CONECT   24   26   25   23                                                  
CONECT   25   24   65   66   67                                             
CONECT   26   24                                                            
CONECT   27   18   23   28                                                  
CONECT   28   27   68                                                       
CONECT   29   30   22                                                       
CONECT   30   29   33   31   32                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   72   73   74                                             
CONECT   33   30   34   75                                                  
CONECT   34   33   21   76                                                  
CONECT   35   12   37   36                                                  
CONECT   36   35   77                                                       
CONECT   37   35    3   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   78   79   80                                             
CONECT   40   38                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   20                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
    1.8209   -1.7126    4.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.6007    3.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -0.8921    2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -1.5923    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -3.1085    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -3.6210    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -4.2807    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -4.6350    3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -4.7205    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.8517    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.5878   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    0.5617    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    1.3174   -0.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4708    2.3376   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    2.9568   -2.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0182    3.9979   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    1.9138   -3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.7945   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    3.0487   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₈

Average Mass

552.6640 Da

Monoisotopic Mass

552.27232 Da

IUPAC Name

1-{3-[(1S)-1-(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-methylbutyl]-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl}ethan-1-one

Traditional Name

1-{3-[(1S)-1-(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)-3-methylbutyl]-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl}ethanone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[H])=C(C(=O)C([H])([H])[H])C2=C1C([H])=C([H])C(O2)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C(O[H])C(C(=O)C([H])([H])[H])=C(OC([H])([H])[H])C(=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H40O8/c1-15(2)10-11-19-26(35)24(28(37)22(17(5)33)30(19)39-9)21(14-16(3)4)25-27(36)20-12-13-32(7,8)40-31(20)23(18(6)34)29(25)38/h10,12-13,16,21,35-38H,11,14H2,1-9H3/t21-/m0/s1

InChI Key

FABHBJUSRZUNRG-NRFANRHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acronychia pedunculata	JEOL database	Kouloura, E., et al, J. Nat. Prod. 75, 1270 (2012)

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	4.97	ALOGPS
logP	7.2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	5.82	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.92 m³·mol⁻¹	ChemAxon
Polarizability	61.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kouloura, E., et al. (2012). Kouloura, E., et al, J. Nat. Prod. 75, 1270 (2012). J. Nat. Prod..

Showing NP-Card for acropyrone (NP0036829)

MOL for NP0036829 (acropyrone)

3D MOL for NP0036829 (acropyrone)

3D SDF for NP0036829 (acropyrone)

3D-SDF for NP0036829 (acropyrone)

PDB for NP0036829 (acropyrone)

3D PDB for NP0036829 (acropyrone)

SMILES for NP0036829 (acropyrone)

INCHI for NP0036829 (acropyrone)

Structure for NP0036829 (acropyrone)

3D Structure for NP0036829 (acropyrone)