NP-MRD: Showing NP-Card for Asperchalasine I (NP0020430)

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Record Information

Version

2.0

Created at

2021-01-06 05:51:07 UTC

Updated at

2021-07-15 17:33:39 UTC

NP-MRD ID

NP0020430

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperchalasine I

Provided By

NPAtlas

Description

Asperchalasine I is found in Mycosphaerella. Asperchalasine I was first documented in 2019 (PMID: 31434338).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107513D          

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M  END

     RDKit          3D

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   -2.8806    1.9787   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.6618   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    0.9610   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.9723   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -0.9556   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.8215   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    0.4809   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600   -0.3226    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    3.4232    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    4.9419    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    4.1167   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 14 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 27  2  1  0
 41 29  1  0
 17  4  1  0
 41 32  1  0
 31 13  1  0
 26 17  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  6
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 13 57  1  6
 14 58  1  1
 20 59  1  0
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  6
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  6
 27 71  1  6
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
 31 76  1  6
 34 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 38 81  1  0
 40 82  1  0
M  END


  Mrv1652307042107513D          

 82 87  0  0  0  0            999 V2000
   -4.6725   -1.5448   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.2786   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.1453   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -1.8370   -0.1830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8419   -2.8751    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -3.8547    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -4.8402    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -4.0295   -0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2873   -3.8306   -0.2681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5863   -3.0171    0.9495 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9650   -1.6147    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -1.0922    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.8820   -0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4712    0.2898    0.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1191    0.2792    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.2808    1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.4899    0.4053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6954   -0.6378    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.8735    2.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -0.4586    1.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    0.5409    0.6374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4658    1.8575    1.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7093    3.0203    0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8452    4.2834    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    2.8839   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.4941   -0.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5137   -0.0368   -1.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2257    0.9398   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.2901   -1.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1382    0.4908   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.2391   -1.4106 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9493    0.8726   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    1.1175   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    0.0456   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    2.3548   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0696    2.5316   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    3.3819   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    4.6590    0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.1372   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    4.1540   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.9158   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.6944   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -2.1171   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -2.2199   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -3.0600   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -1.9464   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -2.8335    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -4.2745    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -5.5600    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929   -5.4306    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -5.1490   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -3.6078   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -4.8008   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.3522   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -2.9542    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -3.4999    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -1.6095   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.5992    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.9222    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    0.2781    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.0209    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826    1.8025    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    3.1399   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    4.0050    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    4.7150    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    5.0073    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983    3.5766    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    1.8841   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    3.2110   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    1.4991   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -0.3866   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    1.9787   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.6618   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    0.9610   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.9723   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -0.9556   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.8215   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    0.4809   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600   -0.3226    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    3.4232    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    4.9419    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    4.1167   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 27  2  1  0  0  0  0
 41 29  1  0  0  0  0
 17  4  1  0  0  0  0
 41 32  1  0  0  0  0
 31 13  1  0  0  0  0
 26 17  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  6  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 13 57  1  6  0  0  0
 14 58  1  1  0  0  0
 20 59  1  0  0  0  0
 21 60  1  6  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  6  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  6  0  0  0
 27 71  1  6  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  6  0  0  0
 31 76  1  6  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 36 80  1  0  0  0  0
 38 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(C(O[H])=C1O[H])C([H])([H])[H])[C@]1([H])O[C@@]2([H])[C@@]2([H])C(=O)[C@@]34C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]([H])(C(=C([H])[C@]4([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])C(=O)[C@]12[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO7/c1-13(2)10-19-25-16(5)15(4)12-18-11-14(3)8-7-9-20(35)22-24(31(39)33(18,25)32(40)34-19)30-23-21(29(22)41-30)17(6)26(36)28(38)27(23)37/h11-13,16,18-19,22,24-25,29-30,36-38H,7-10H2,1-6H3,(H,34,40)/b14-11-/t16-,18+,19+,22+,24+,25+,29+,30-,33+/m1/s1

> <INCHI_KEY>
DYLSBOBNFXAKMB-BFKLBMMISA-N

> <FORMULA>
C33H41NO7

> <MOLECULAR_WEIGHT>
563.691

> <EXACT_MASS>
563.288302664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.15434403267547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7S,8R,9S,12S,13Z,19S,20R)-23,24,25-trihydroxy-9,10,14,22-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0^{2,19}.0^{4,8}.0^{4,12}.0^{21,26}]heptacosa-10,13,21,23,25-pentaene-3,5,18-trione

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.003225603666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.271585864174007

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.85356776907148

> <JCHEM_PKA_STRONGEST_BASIC>
-1.843244539798076

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
155.6108

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7S,8R,9S,12S,13Z,19S,20R)-23,24,25-trihydroxy-9,10,14,22-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0^{2,19}.0^{4,8}.0^{4,12}.0^{21,26}]heptacosa-10,13,21,23,25-pentaene-3,5,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -4.6725   -1.5448   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -1.2786   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.1453   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -1.8370   -0.1830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8419   -2.8751    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -3.8547    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -4.8402    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -4.0295   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -3.8306   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -3.0171    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -1.6147    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -1.0922    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.8820   -0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4712    0.2898    0.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1191    0.2792    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.2808    1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4658    1.8575    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    3.0203    0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8452    4.2834    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    2.8839   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.4941   -0.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5137   -0.0368   -1.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2257    0.9398   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.2901   -1.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1382    0.4908   -2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.2391   -1.4106 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9493    0.8726   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    1.1175   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    0.0456   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    2.3548   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0696    2.5316   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    3.3819   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    4.6590    0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.1372   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    4.1540   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.9158   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.6944   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -2.1171   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -2.2199   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -3.0600   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -1.9464   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -2.8335    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -4.2745    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -5.5600    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929   -5.4306    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -5.1490   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -3.6078   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -4.8008   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.3522   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -2.9542    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -3.4999    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -1.6095   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.5992    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.9222    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    0.2781    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.0209    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826    1.8025    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    3.1399   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    4.0050    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    4.7150    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    5.0073    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983    3.5766    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    1.8841   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    3.2110   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    1.4991   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -0.3866   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    1.9787   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.6618   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    0.9610   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.9723   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -0.9556   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.8215   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    0.4809   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600   -0.3226    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    3.4232    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    4.9419    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    4.1167   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 26 27  1  0
 27 28  1  0
 14 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 27  2  1  0
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 17  4  1  0
 41 32  1  0
 31 13  1  0
 26 17  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  6
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  8 51  1  0
  8 52  1  0
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  9 54  1  0
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 13 57  1  6
 14 58  1  1
 20 59  1  0
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 24 65  1  0
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 25 68  1  0
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 26 70  1  6
 27 71  1  6
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  6
 31 76  1  6
 34 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 38 81  1  0
 40 82  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.673  -1.545  -1.665  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.289  -1.279  -1.279  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.566  -2.145  -0.561  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.141  -1.837  -0.183  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.842  -2.875   0.808  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.004  -3.855   0.708  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.181  -4.840   1.845  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.802  -4.029  -0.512  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.287  -3.831  -0.268  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.586  -3.017   0.950  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.965  -1.615   0.647  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.863  -1.092   1.243  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.214  -0.882  -0.400  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.471   0.290   0.087  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.119   0.279   0.521  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.124   1.281   1.266  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.102  -0.490   0.405  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.695  -0.638   1.774  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.099  -0.874   2.831  0.00  0.00           O+0
HETATM   20  N   UNK     0      -3.096  -0.459   1.672  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.316   0.541   0.637  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.466   1.857   1.408  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.709   3.020   0.476  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.845   4.283   1.318  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.999   2.884  -0.296  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.119   0.494  -0.235  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.514  -0.037  -1.603  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.226   0.940  -2.438  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.754   1.290  -1.047  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.138   0.491  -2.116  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.136  -0.239  -1.411  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.949   0.873  -0.939  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.283   1.117  -0.699  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.274   0.046  -0.902  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.716   2.355  -0.270  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.070   2.532  -0.049  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.830   3.382  -0.070  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.236   4.659   0.367  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.492   3.137  -0.309  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.591   4.154  -0.113  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.066   1.916  -0.732  0.00  0.00           C+0
HETATM   42  H   UNK     0      -5.342  -0.694  -1.757  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.755  -2.117  -2.615  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.136  -2.220  -0.889  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.077  -3.060  -0.286  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.652  -1.946  -1.158  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.406  -2.833   1.746  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.088  -4.274   2.782  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.688  -5.560   1.842  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.093  -5.431   1.738  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.716  -5.149  -0.719  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.430  -3.608  -1.433  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.820  -4.801  -0.206  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.685  -3.352  -1.204  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.745  -2.954   1.666  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.419  -3.500   1.511  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.661  -1.609  -1.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.128   0.599   0.977  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.865  -0.922   2.205  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.258   0.278   0.136  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.632   2.021   2.090  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.383   1.803   2.062  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.890   3.140  -0.274  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.343   4.005   2.267  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.862   4.715   1.557  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.481   5.007   0.756  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.798   3.577   0.093  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.439   1.884  -0.265  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.862   3.211  -1.364  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.711   1.499  -0.339  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.572  -0.387  -2.093  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.881   1.979  -2.359  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.041   0.662  -3.520  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.326   0.961  -2.350  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.954   1.972  -1.235  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.640  -0.956  -2.062  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.893  -0.822  -1.447  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.191   0.481  -1.338  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.560  -0.323   0.116  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.404   3.423   0.263  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.155   4.942   0.566  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.608   4.117  -0.247  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   27                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   17   46                                             
CONECT    5    4    6   47                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   48   49   50                                             
CONECT    8    6    9   51   52                                             
CONECT    9    8   10   53   54                                             
CONECT   10    9   11   55   56                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   31   57                                             
CONECT   14   13   15   29   58                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18    4   26                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   59                                                  
CONECT   21   20   22   26   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   25   63                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   67   68   69                                             
CONECT   26   21   27   17   70                                             
CONECT   27   26   28    2   71                                             
CONECT   28   27   72   73   74                                             
CONECT   29   14   30   41   75                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   13   76                                             
CONECT   32   31   33   41                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   77   78   79                                             
CONECT   35   33   36   37                                                  
CONECT   36   35   80                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   81                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39   82                                                       
CONECT   41   39   29   32                                                  
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

RDKit          3D

82 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁NO₇

Average Mass

563.6910 Da

Monoisotopic Mass

563.28830 Da

IUPAC Name

(1S,2S,4S,7S,8R,9S,12S,13Z,19S,20R)-23,24,25-trihydroxy-9,10,14,22-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0^{2,19}.0^{4,8}.0^{4,12}.0^{21,26}]heptacosa-10,13,21,23,25-pentaene-3,5,18-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2\C=C(C)/CCCC(=O)[C@@H]1[C@H]2O[C@@H]([C@H]1C3=O)C1=C2C(C)=C(O)C(O)=C1O

InChI Identifier

InChI=1S/C33H41NO7/c1-13(2)10-19-25-16(5)15(4)12-18-11-14(3)8-7-9-20(35)22-24(31(39)33(18,25)32(40)34-19)30-23-21(29(22)41-30)17(6)26(36)28(38)27(23)37/h11-13,16,18-19,22,24-25,29-30,36-38H,7-10H2,1-6H3,(H,34,40)/b14-11-/t16-,18+,19+,22+,24+,25+,29+,30-,33+/m1/s1

InChI Key

DYLSBOBNFXAKMB-BFKLBMMISA-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
Mycosphaerella	NPAtlas	31434338

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	4.04	ALOGPS
logP	5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.16 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	155.61 m³·mol⁻¹	ChemAxon
Polarizability	61.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Qiu P, Liu Z, Chen Y, Cai R, Chen G, She Z: Secondary Metabolites with alpha-Glucosidase Inhibitory Activity from the Mangrove Fungus Mycosphaerella sp. SYSU-DZG01. Mar Drugs. 2019 Aug 20;17(8). pii: md17080483. doi: 10.3390/md17080483. [PubMed:31434338 ]

Showing NP-Card for Asperchalasine I (NP0020430)

MOL for NP0020430 (Asperchalasine I)

3D MOL for NP0020430 (Asperchalasine I)

3D SDF for NP0020430 (Asperchalasine I)

3D-SDF for NP0020430 (Asperchalasine I)

PDB for NP0020430 (Asperchalasine I)

3D PDB for NP0020430 (Asperchalasine I)

SMILES for NP0020430 (Asperchalasine I)

INCHI for NP0020430 (Asperchalasine I)

Structure for NP0020430 (Asperchalasine I)

3D Structure for NP0020430 (Asperchalasine I)