NP-MRD: Showing NP-Card for Shearinine E (NP0007106)

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Record Information

Version

2.0

Created at

2020-12-09 03:59:32 UTC

Updated at

2021-07-15 16:56:40 UTC

NP-MRD ID

NP0007106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Shearinine E

Provided By

NPAtlas

Description

Shearinine E is found in Penicillium janthinellum. Shearinine E was first documented in 2007 (PMID: 17555349). Based on a literature review very few articles have been published on SHEARININE E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

 89 97  0  0  0  0            999 V2000
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    7.0863   -1.7409    0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9994   -3.2508    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -1.2210    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6315   -0.2400    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.4382    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.4771    1.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    1.2935    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6636    0.7643   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    0.7187   -1.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

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    8.0194    1.4631   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.2741    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264    0.4825   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2169    1.2235   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    3.8242   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
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 23 24  1  0
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 39 23  1  0
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 44 89  1  0
M  END


  Mrv1652307012119093D          

 89 97  0  0  0  0            999 V2000
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    5.7229   -1.2210    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -0.6567    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -0.0589   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -0.2400    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.4382    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  0  0  0  0
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 17  5  1  0  0  0  0
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 14  6  1  0  0  0  0
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 44 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C([H])C3=C(N([H])C4=C3C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]5(O[H])C6=C([H])C(=O)[C@]7([H])O[C@]6(OC7(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]43C([H])([H])[H])C([H])=C2C2=C([H])C(OC(C([H])([H])[H])(C([H])([H])[H])[C@]12[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO6/c1-31(2)17-23-19-15-24-20(14-21(19)28(40)27(23)32(3,4)43-31)22-13-18-9-10-36(41)26-16-25(39)30-33(5,6)44-37(26,42-30)12-11-34(36,7)35(18,8)29(22)38-24/h14-18,27-28,30,38,40-41H,9-13H2,1-8H3/t18-,27-,28+,30-,34+,35+,36+,37-/m0/s1

> <INCHI_KEY>
DFVYLDHDFLHIAA-JFZFNNSQSA-N

> <FORMULA>
C37H45NO6

> <MOLECULAR_WEIGHT>
599.768

> <EXACT_MASS>
599.324688173

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.28493488415623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5S,16S,17S,23S,26S,30R)-17,26-dihydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.0^{1,27}.0^{4,26}.0^{5,23}.0^{6,21}.0^{8,20}.0^{10,18}.0^{11,16}]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.853104151

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.091177148740801

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.439969008464047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2736837966052486

> <JCHEM_POLAR_SURFACE_AREA>
101.01000000000002

> <JCHEM_REFRACTIVITY>
168.3605

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,16S,17S,23S,26S,30R)-17,26-dihydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.0^{1,27}.0^{4,26}.0^{5,23}.0^{6,21}.0^{8,20}.0^{10,18}.0^{11,16}]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 97  0  0  0  0  0  0  0  0999 V2000
    8.0093   -1.1926    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -1.7409    0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9994   -3.2508    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -1.2210    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -0.6567    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -0.0589   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -0.2400    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.4382    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.4771    1.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    1.2935    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    1.7914   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.2633   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.4238   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.7643   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    0.7187   -1.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7215    1.8643   -1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -0.5291   -1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1218   -0.5109   -1.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6507   -0.7256   -2.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312    0.7585   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -1.6119   -0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    2.7258   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    2.1446   -1.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2634    2.9986   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    2.0246   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    1.3914    0.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8522    2.3650    1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    0.2908    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597    0.1175   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4605   -0.6351   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5289   -0.5930   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603   -1.4328    1.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5656   -0.6469    2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -0.6174    1.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3623   -0.0912    2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    0.5805    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    0.8864    0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6801   -0.4057    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    1.8682    0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9347    3.0947    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.9465    1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -2.4973    0.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2724   -2.8660   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625   -3.7705    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0554   -1.4592    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -0.1135    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313   -1.7120    2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482   -3.7546    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -3.3024    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347   -3.6736    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -1.3228    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.8935    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.0938    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.0754   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.5779   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446    2.5515   -2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.4238   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   -0.2491   -2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903   -1.8321   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585   -0.2993   -3.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0194    1.4631   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.2741    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264    0.4825   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    2.5805   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    3.7624   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    1.2235   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    3.8242   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    3.4179   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642    2.5917   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    1.2265   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    2.5347    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964    0.4774   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1918   -1.8336    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    0.5808    3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -0.9513    3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.0086    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.5667    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -1.2375    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.3424   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -0.7178   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    3.5898    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    3.7916    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    2.8269    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2593   -2.6658   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -2.3278   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144   -3.8186    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5252   -3.7950    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -4.6803    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 18 20  1  0
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 11 22  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  1
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 34 41  1  6
 41 42  1  0
 42 43  1  6
 42 44  1  0
 21  2  1  0
 39 23  1  0
 17  5  1  0
 37 26  1  0
 14  6  1  0
 34 28  1  0
 12  8  2  0
 42 32  1  0
 39 10  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  7 52  1  0
  9 53  1  0
 13 54  1  0
 15 55  1  6
 16 56  1  0
 17 57  1  6
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 29 72  1  0
 32 73  1  1
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
 43 84  1  0
 43 85  1  0
 43 86  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.009  -1.193   1.792  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.086  -1.741   0.720  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.999  -3.251   1.007  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.723  -1.221   0.959  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.045  -0.657   0.008  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.717  -0.059  -0.078  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.632  -0.240   0.771  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.456   0.438   0.492  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.260   0.477   1.099  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.567   1.294   0.438  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.130   1.791  -0.629  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.394   1.263  -0.603  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.510   1.424  -1.440  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.664   0.764  -1.175  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.992   0.719  -1.852  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.721   1.864  -1.701  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.644  -0.529  -1.339  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.122  -0.511  -1.254  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.651  -0.726  -2.684  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.731   0.759  -0.764  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.570  -1.612  -0.538  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.748   2.726  -1.425  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.074   2.145  -1.078  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.263   2.999  -1.270  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.438   2.025  -1.050  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.362   1.391   0.305  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.852   2.365   1.222  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.328   0.291   0.400  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.260   0.118  -0.516  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.460  -0.635  -0.070  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.529  -0.593  -0.695  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.260  -1.433   1.179  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.566  -0.647   2.085  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.242  -0.617   1.566  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.362  -0.091   2.648  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.121   0.581   2.206  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.024   0.886   0.731  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.680  -0.406   0.023  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.940   1.868   0.408  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.935   3.095   1.230  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.052  -1.946   1.243  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.242  -2.497   0.847  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.272  -2.866  -0.617  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.463  -3.771   1.636  0.00  0.00           C+0
HETATM   45  H   UNK     0       9.055  -1.459   1.578  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.852  -0.114   1.976  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.731  -1.712   2.739  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.948  -3.755   0.828  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.747  -3.302   2.106  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.135  -3.674   0.476  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.308  -1.323   1.941  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.697  -0.894   1.629  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.083  -0.094   1.980  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.433   2.075  -2.289  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.782   0.578  -2.933  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.545   2.551  -2.362  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.335  -1.424  -1.919  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.638  -0.249  -2.820  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.690  -1.832  -2.907  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.958  -0.299  -3.433  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.019   1.463  -1.596  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.178   1.274   0.025  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.726   0.483  -0.304  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.548   2.580  -2.515  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.579   3.762  -1.143  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.217   1.224  -1.664  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.339   3.824  -0.558  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.382   3.418  -2.283  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.364   2.592  -1.129  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.314   1.226  -1.810  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.807   2.535   1.040  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.196   0.477  -1.517  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.192  -1.834   1.577  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.973   0.581   3.321  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.091  -0.951   3.305  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.223   0.009   2.512  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.037   1.567   2.738  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.473  -1.238   0.763  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.686  -0.342  -0.519  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.485  -0.718  -0.642  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.880   3.590   1.415  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.167   3.792   0.805  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.515   2.827   2.244  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.086  -3.967  -0.768  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.259  -2.666  -1.084  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.497  -2.328  -1.202  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.814  -3.819   2.535  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.525  -3.795   1.973  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.228  -4.680   1.036  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4   21                                             
CONECT    3    2   48   49   50                                             
CONECT    4    2    5   51                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13    8                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16   17   55                                             
CONECT   16   15   56                                                       
CONECT   17   15   18    5   57                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   58   59   60                                             
CONECT   20   18   61   62   63                                             
CONECT   21   18    2                                                       
CONECT   22   11   23   64   65                                             
CONECT   23   22   24   39   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   25   27   28   37                                             
CONECT   27   26   71                                                       
CONECT   28   26   29   34                                                  
CONECT   29   28   30   72                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   42   73                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   41   28                                             
CONECT   35   34   36   74   75                                             
CONECT   36   35   37   76   77                                             
CONECT   37   36   38   39   26                                             
CONECT   38   37   78   79   80                                             
CONECT   39   37   40   23   10                                             
CONECT   40   39   81   82   83                                             
CONECT   41   34   42                                                       
CONECT   42   41   43   44   32                                             
CONECT   43   42   84   85   86                                             
CONECT   44   42   87   88   89                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   32                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  194    0
END

RDKit          3D

89 97  0  0  0  0  0  0  0  0999 V2000
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  7 52  1  0
  9 53  1  0
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 15 55  1  6
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 25 69  1  0
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 44 87  1  0
 44 88  1  0
 44 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₄₅NO₆

Average Mass

599.7680 Da

Monoisotopic Mass

599.32469 Da

IUPAC Name

(1S,4R,5S,16S,17S,23S,26S,30R)-17,26-dihydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.0^{1,27}.0^{4,26}.0^{5,23}.0^{6,21}.0^{8,20}.0^{10,18}.0^{11,16}]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)O[C@@]23CC[C@]4(C)[C@]5(C)[C@H](CC6=C5NC5=CC7=C(C=C65)C(O)C5C7=CC(C)(C)OC5(C)C)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3

InChI Identifier

InChI=1S/C37H45NO6/c1-31(2)17-23-19-15-24-20(14-21(19)28(40)27(23)32(3,4)43-31)22-13-18-9-10-36(41)26-16-25(39)30-33(5,6)44-37(26,42-30)12-11-34(36,7)35(18,8)29(22)38-24/h14-18,27-28,30,38,40-41H,9-13H2,1-8H3/t18-,27?,28?,30-,34+,35+,36+,37-/m0/s1

InChI Key

DFVYLDHDFLHIAA-JFZFNNSQSA-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
Penicillium janthinellum	NPAtlas	17555349

Species Where Detected

Species Name	Source	Reference
Penicillium janthinellum Biourge	KNApSAcK Database	22123792

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	4.81	ALOGPS
logP	4.85	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.01 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	168.36 m³·mol⁻¹	ChemAxon
Polarizability	69.28 Å³	ChemAxon
Number of Rings	9	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

NPA000089

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040288

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Smetanina OF, Kalinovsky AI, Khudyakova YV, Pivkin MV, Dmitrenok PS, Fedorov SN, Ji H, Kwak JY, Kuznetsova TA: Indole alkaloids produced by a marine fungus isolate of Penicillium janthinellum Biourge. J Nat Prod. 2007 Jun;70(6):906-9. doi: 10.1021/np060396d. Epub 2007 Jun 8. [PubMed:17555349 ]

Showing NP-Card for Shearinine E (NP0007106)

MOL for NP0007106 (Shearinine E)

3D MOL for NP0007106 (Shearinine E)

3D SDF for NP0007106 (Shearinine E)

3D-SDF for NP0007106 (Shearinine E)

PDB for NP0007106 (Shearinine E)

3D PDB for NP0007106 (Shearinine E)

SMILES for NP0007106 (Shearinine E)

INCHI for NP0007106 (Shearinine E)

Structure for NP0007106 (Shearinine E)

3D Structure for NP0007106 (Shearinine E)