NP-MRD: Showing NP-Card for Austalide J (NP0084953)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 05:33:40 UTC

Updated at

2022-04-29 05:33:40 UTC

NP-MRD ID

NP0084953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Austalide J

Description

Austalide J belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Austalide J is found in Aspergillus ustus. Based on a literature review very few articles have been published on Austalide J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207332D          

 33 37  0  0  1  0            999 V2000
    5.1700    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9760    1.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.7196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6576   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.7222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1956    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.3074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6442    1.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -1.1128    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  6  0  0  0
  8 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  1  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.0435    3.6675    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    2.6115   -0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    1.3061   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    0.5183    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.7771    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.3162    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.6979    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.5309   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.7605   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    1.3608   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    2.5352   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    0.3991   -0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -0.8001   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.4778    0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.3992    0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3076   -2.4105   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -1.9861    1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -1.6476    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -0.6838   -0.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3025   -1.3682   -1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.3106   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8772   -1.1613    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -0.6023   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    0.9914   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    2.2522   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537    3.2376    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    2.6221   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    1.4692   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.4400   -0.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6942    1.1158    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -0.0379   -0.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7989    0.9919    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    3.8392    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    4.6121   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    3.4558    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -2.7963    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.1586    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -3.2913    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -1.6138   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321   -0.9882    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -1.8975   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.9202   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -3.2422   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -1.7595    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -3.1085    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -2.5851    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -1.1580    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -0.9949   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -0.8904    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -2.2135    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -0.8244    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.1253   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -0.4132   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -1.6538   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    3.1727   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    3.3451   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    1.9038   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    0.9603   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    0.5636    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.2053    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    2.1122    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -0.0614   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    1.9546   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    1.2488    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 32  4  1  0
  4  5  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 29  1  0
 29 30  1  1
 29 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 24 21  1  0
 21 22  1  1
 21 23  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  3  2  0
  3  2  1  0
  2  1  1  0
 15 31  1  0
 21 19  1  0
  9  8  1  0
 29 31  1  0
  3  4  1  0
 31 62  1  6
 32 63  1  0
 32 64  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 28 57  1  0
 28 58  1  0
 27 55  1  0
 27 56  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 13 39  1  0
 13 40  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652304292207332D          

 33 37  0  0  1  0            999 V2000
    5.1700    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9760    1.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.7196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6576   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    1.7222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1956    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.3074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6442    1.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -1.1128    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  6  0  0  0
  8 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  1  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C(O[C@@]1(C)CC[C@]1(O)[C@]2(C)CCC(=O)OC1(C)C)C(C)=C1COC(=O)C1=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-22(2,3)25(23,28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3/t16-,23-,24+,25-/m1/s1

> <INCHI_KEY>
GEOMINBWFXSCOW-OCFMFRIESA-N

> <FORMULA>
C25H32O7

> <MOLECULAR_WEIGHT>
444.524

> <EXACT_MASS>
444.21480337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.606177569172004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13R,14R,20S)-20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0^{3,11}.0^{5,9}.0^{14,20}]docosa-3(11),4,9-triene-8,17-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.2964160209999998

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.8311074659292

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.169687592474936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.525681256468628

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
116.5208

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13R,14R,20S)-20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0^{3,11}.0^{5,9}.0^{14,20}]docosa-3(11),4,9-triene-8,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.651   4.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.241   2.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.321   1.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.911   0.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.421  -0.077   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.011  -1.562   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.091  -2.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.340   1.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.850   0.633   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.769   1.730   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       3.688   2.828   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       3.278   1.343   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.094  -0.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.784  -0.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.334  -0.475   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.163   0.982   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.763  -1.556   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.438   0.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.750   2.505   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.670   3.602   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.179   3.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.099   4.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.608   3.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.198   2.441   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.202   3.615   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.666   2.280   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.540   3.815   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.650   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.589   4.699   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.860   1.863   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.400   0.421   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.196  -0.539   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.265  -2.077   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   21                                             
CONECT   11   10                                                            
CONECT   12   10   13   18   24                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   26                                                       
CONECT   17   15                                                            
CONECT   18   12                                                            
CONECT   19    8    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   22   29                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   12   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   16   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   21                                                            
CONECT   30    3   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    4   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₇

Average Mass

444.5240 Da

Monoisotopic Mass

444.21480 Da

IUPAC Name

(1S,13R,14R,20S)-20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0^{3,11}.0^{5,9}.0^{14,20}]docosa-3(11),4,9-triene-8,17-dione

Traditional Name

(1S,13R,14R,20S)-20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0^{3,11}.0^{5,9}.0^{14,20}]docosa-3(11),4,9-triene-8,17-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(O[C@@]1(C)CC[C@]1(O)[C@]2(C)CCC(=O)OC1(C)C)C(C)=C1COC(=O)C1=C3OC

InChI Identifier

InChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-22(2,3)25(23,28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3/t16-,23-,24+,25-/m1/s1

InChI Key

GEOMINBWFXSCOW-OCFMFRIESA-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 ustus	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Isobenzofuranone
Phthalide
Isocoumaran
Anisole
Caprolactone
Alkyl aryl ether
Oxepane
Benzenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	3.21	ALOGPS
logP	3.3	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	116.52 m³·mol⁻¹	ChemAxon
Polarizability	47.61 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054601

Chemspider ID

139989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159165

PDB ID

Not Available

ChEBI ID

175564

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Austalide J (NP0084953)

MOL for NP0084953 (Austalide J)

3D MOL for NP0084953 (Austalide J)

3D SDF for NP0084953 (Austalide J)

3D-SDF for NP0084953 (Austalide J)

PDB for NP0084953 (Austalide J)

3D PDB for NP0084953 (Austalide J)

SMILES for NP0084953 (Austalide J)

INCHI for NP0084953 (Austalide J)

Structure for NP0084953 (Austalide J)

3D Structure for NP0084953 (Austalide J)