NP-MRD: Showing NP-Card for Austin (NP0023802)

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Record Information

Version

2.0

Created at

2021-01-06 08:50:48 UTC

Updated at

2021-07-15 17:42:44 UTC

NP-MRD ID

NP0023802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Austin

Provided By

NPAtlas

Description

Austin is found in Aegiceras corniculatum, Aspergillus ustus and Penicillium simplicissimum. Austin was first documented in 1976 (PMID: 972231). Based on a literature review very few articles have been published on Austin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


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   -3.9262   -2.9377    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.6598    1.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0127   -1.6589    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -2.6125    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.7392    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.3103    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.2161    2.0947 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4496   -1.6926    3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.1290    1.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339    1.0699    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    1.7217    2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    2.9562    3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    1.2563    2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.0759    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -0.0265   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.3479   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.2200   -2.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3861   -1.0150   -3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.3299   -4.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.4499   -4.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.7613   -5.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.7030   -3.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.2288   -3.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    1.6595   -4.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    2.4688   -2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.8046   -2.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4891   -0.0063   -1.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8410    0.3736    0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9828    1.8716    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    0.3889    4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2327   -2.0698    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -3.2795    3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -2.5552    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -3.7670    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -2.4091    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -2.5157    3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.8960    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.1057    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.3054    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    2.7385    4.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    3.5600    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    3.5899    3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.7498   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.2080   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    0.4608   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -1.7490   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -2.2516   -4.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7404   -4.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.3024   -3.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    2.2292   -5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    3.3394   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.3208   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.8291   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.6823   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.8856   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.2524   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.0695   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    2.2437   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    2.4421   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    2.1493    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 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
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 14  2  1  0  0  0  0
 35 21  1  0  0  0  0
  9  3  1  0  0  0  0
 30 24  1  0  0  0  0
 35  3  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  7 39  1  1  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
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 31 56  1  0  0  0  0
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 31 58  1  0  0  0  0
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 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)O[C@@]3(C(=C([H])[H])[C@@]1(C(=O)O[C@@]2([H])C([H])([H])[H])[C@]1(C(=C(C([H])([H])[H])[C@@]2(C([H])=C([H])C(=O)OC2(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1

> <INCHI_KEY>
DEMDOYQPCDXCEB-WLEVADLXSA-N

> <FORMULA>
C27H32O9

> <MOLECULAR_WEIGHT>
500.544

> <EXACT_MASS>
500.20463261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.66621760466851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2'R,3S,8'R,9'R,12'S,13'S)-12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0^{1,12}.0^{2,7}]hexadecan]-6'-en-8'-yl acetate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.103229383666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.788452549377238

> <JCHEM_PKA_STRONGEST_BASIC>
-4.640930854902394

> <JCHEM_POLAR_SURFACE_AREA>
125.42999999999999

> <JCHEM_REFRACTIVITY>
124.90969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2'R,3S,8'R,9'R,12'S,13'S)-12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0^{1,12}.0^{2,7}]hexadecan]-6'-en-8'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
   -0.8635   -0.1298    3.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.5009    2.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.2607    1.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7479    0.3905    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    1.5455    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.5933    2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -1.8655    2.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9262   -2.9377    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.6598    1.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0127   -1.6589    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -2.6125    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.7392    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.3103    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.2161    2.0947 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4496   -1.6926    3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.1290    1.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339    1.0699    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    1.7217    2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    2.9562    3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    1.2563    2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.0759    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -0.0265   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.3479   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.2200   -2.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3861   -1.0150   -3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.3299   -4.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.4499   -4.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.7613   -5.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2916    1.2288   -3.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    1.6595   -4.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    2.4688   -2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.8046   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -0.0063   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.3736    0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9828    1.8716    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    0.3889    4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2327   -2.0698    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8524   -2.5552    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -3.7670    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9162   -2.5157    3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.8960    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.1057    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.3054    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    2.7385    4.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    3.5600    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    3.5899    3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.7498   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.2080   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    0.4608   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -1.7490   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -2.2516   -4.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7404   -4.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.3024   -3.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    2.2292   -5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    3.3394   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.3208   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.8291   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.6823   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.8856   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.2524   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.0695   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    2.2437   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    2.4421   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    2.1493    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  1
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 24 22  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 14  2  1  0
 35 21  1  0
  9  3  1  0
 30 24  1  0
 35  3  1  0
  1 37  1  0
  1 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  6
 19 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  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      -0.864  -0.130   3.749  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.612  -0.501   2.503  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.518  -0.261   1.346  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.748   0.391   1.779  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.220   1.546   1.636  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.462  -0.593   2.494  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.873  -1.865   2.337  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.926  -2.938   2.128  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.078  -1.660   1.036  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.013  -1.659   0.037  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.984  -2.612   0.890  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.216  -3.739   0.394  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.292  -2.310   1.282  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.646  -1.216   2.095  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.450  -1.693   3.252  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.380  -0.129   1.299  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.234   1.070   2.092  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.338   1.722   2.576  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.276   2.956   3.397  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.489   1.256   2.318  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.612   0.076   0.052  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.235  -0.027  -1.122  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.686  -0.348  -1.276  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.547   0.220  -2.444  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.386  -1.015  -3.246  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.153  -1.330  -4.276  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.258  -0.450  -4.713  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.966  -0.761  -5.685  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.409   0.703  -3.958  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.292   1.229  -3.294  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.287   1.660  -4.378  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.686   2.469  -2.562  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.841   0.805  -2.229  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.489  -0.006  -1.134  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.841   0.374   0.167  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.983   1.872   0.335  0.00  0.00           C+0
HETATM   37  H   UNK     0      -1.779   0.389   4.004  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.174  -0.326   4.559  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.233  -2.070   3.194  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.215  -3.280   3.157  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.852  -2.555   1.676  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.461  -3.767   1.569  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.622  -2.409   0.062  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.916  -2.516   3.765  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.696  -0.896   3.983  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.401  -2.106   2.891  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.429  -0.305   1.228  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.289   2.739   4.489  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.365   3.560   3.113  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.137   3.590   3.102  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.185  -0.750  -0.408  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.717  -1.208  -2.026  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.225   0.461  -1.793  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.403  -1.749  -3.014  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.955  -2.252  -4.797  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.191   0.740  -4.768  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.501   2.302  -3.964  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.812   2.229  -5.175  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.008   3.339  -2.796  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.779   2.321  -1.487  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.698   2.829  -2.911  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.428   0.682  -3.156  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.812   1.886  -1.995  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.567   0.252  -1.168  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.273  -1.069  -1.351  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.915   2.244  -0.167  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.160   2.442  -0.114  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.979   2.149   1.422  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4    9   35                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   39                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   10   11    3                                             
CONECT   10    9   43                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16    2                                             
CONECT   15   14   44   45   46                                             
CONECT   16   14   17   21   47                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   48   49   50                                             
CONECT   20   18                                                            
CONECT   21   16   22   35                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   51   52   53                                             
CONECT   24   22   25   33   30                                             
CONECT   25   24   26   54                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   24                                             
CONECT   31   30   56   57   58                                             
CONECT   32   30   59   60   61                                             
CONECT   33   24   34   62   63                                             
CONECT   34   33   35   64   65                                             
CONECT   35   34   36   21    3                                             
CONECT   36   35   66   67   68                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
   -0.8635   -0.1298    3.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.5009    2.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.2607    1.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7479    0.3905    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    1.5455    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.5933    2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -1.8655    2.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9262   -2.9377    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.6598    1.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0127   -1.6589    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -2.6125    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.7392    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.3103    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.2161    2.0947 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4496   -1.6926    3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.1290    1.2987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2339    1.0699    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    1.7217    2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    2.9562    3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    1.2563    2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.0759    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -0.0265   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.3479   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    0.2200   -2.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3861   -1.0150   -3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.3299   -4.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.4499   -4.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.7613   -5.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.7030   -3.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.2288   -3.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    1.6595   -4.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    2.4688   -2.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.8046   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -0.0063   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.3736    0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9828    1.8716    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    0.3889    4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.3263    4.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -2.0698    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -3.2795    3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -2.5552    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -3.7670    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -2.4091    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -2.5157    3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.8960    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.1057    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.3054    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    2.7385    4.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    3.5600    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    3.5899    3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.7498   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.2080   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    0.4608   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -1.7490   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -2.2516   -4.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7404   -4.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.3024   -3.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    2.2292   -5.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    3.3394   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.3208   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.8291   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.6823   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.8856   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.2524   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.0695   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    2.2437   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    2.4421   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    2.1493    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  1
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 24 22  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 24 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 14  2  1  0
 35 21  1  0
  9  3  1  0
 30 24  1  0
 35  3  1  0
  1 37  1  0
  1 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  6
 19 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1's,2'r,3S,8'r,9'r,12's,13's)-12'-Hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0,.0,]hexadecan]-6'-en-8'-yl acetic acid	Generator

Chemical Formula

C₂₇H₃₂O₉

Average Mass

500.5440 Da

Monoisotopic Mass

500.20463 Da

IUPAC Name

(1'S,2'R,3S,8'R,9'R,12'S,13'S)-12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0^{1,12}.0^{2,7}]hexadecan]-6'-en-8'-yl acetate

Traditional Name

(1'S,2'R,3S,8'R,9'R,12'S,13'S)-12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0^{1,12}.0^{2,7}]hexadecan]-6'-en-8'-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC(=O)[C@@]23C(=C)[C@@](C)(OC(=O)[C@@]12O)[C@H](OC(C)=O)C1=C(C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C

InChI Identifier

InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1

InChI Key

DEMDOYQPCDXCEB-WLEVADLXSA-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
Aegiceras corniculatum	LOTUS Database	35616633
Aspergillus ustus	NPAtlas	972231
Penicillium simplicissimum	LOTUS Database	35616633

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	2.75	ALOGPS
logP	2.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.79	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.91 m³·mol⁻¹	ChemAxon
Polarizability	49.67 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028986

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054302

Chemspider ID

52083136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Austin, Texas

METLIN ID

Not Available

PubChem Compound

38353601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chexal KK, Spinger JP, Clardy J, Cole RJ, Kirksey JW, Dorner JW, Cutler HG, Strawter BJ: Austin, a novel polyisoprenoid mycotoxin from Aspergillus ustus. J Am Chem Soc. 1976 Oct 13;98(21):6748. doi: 10.1021/ja00437a081. [PubMed:972231 ]

Showing NP-Card for Austin (NP0023802)

MOL for NP0023802 (Austin)

3D MOL for NP0023802 (Austin)

3D SDF for NP0023802 (Austin)

3D-SDF for NP0023802 (Austin)

PDB for NP0023802 (Austin)

3D PDB for NP0023802 (Austin)

SMILES for NP0023802 (Austin)

INCHI for NP0023802 (Austin)

Structure for NP0023802 (Austin)

3D Structure for NP0023802 (Austin)