NP-MRD: Showing NP-Card for Tyroscherin (NP0005644)

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Record Information

Version

2.0

Created at

2020-12-09 02:50:31 UTC

Updated at

2021-07-15 16:52:35 UTC

NP-MRD ID

NP0005644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tyroscherin

Provided By

NPAtlas

Description

4-[3-Amino-8,10-dimethyl-2-(methylamino)dodec-6-en-1-yl]phenol belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Tyroscherin is found in Pseudallescheria sp. Tyroscherin was first documented in 2004 (PMID: 15638323). Based on a literature review very few articles have been published on 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-en-1-yl]phenol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

 60 60  0  0  0  0            999 V2000
    6.4674    0.6451    2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.2829    1.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9599    0.9603    0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0948    2.4579    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    0.6884    0.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2959   -0.7906   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2697   -1.4225   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.8930   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.4796   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -1.6034   -2.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6914   -0.9665   -1.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0937   -1.1328   -1.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0908   -0.4632   -3.1886 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1565   -0.6673   -0.9781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0005    0.7906   -0.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0834    1.1679    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0643    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788    1.4176    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565    1.8940    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    2.2701    2.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    2.0042    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2658    1.6454   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -1.4290    0.2189 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5883   -2.8142    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015    1.6840    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    0.5710    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.0304    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    0.6370    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7511    0.6045   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    2.9889    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.8225    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4822    1.2170   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.0637    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -1.3194    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -1.3249   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2461   -0.9061   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.4830   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -1.8848   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -1.1256   -3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -2.6827   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
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 22 16  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
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  3 30  1  6  0  0  0
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M  END

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
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    5.0874    0.2829    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5777    0.6884    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -0.7906   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2697   -1.4225   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.8930   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.4796   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -1.6034   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.9665   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.1328   -1.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0908   -0.4632   -3.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.6673   -0.9781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0005    0.7906   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END


  Mrv1652306242118213D          

 60 60  0  0  0  0            999 V2000
    6.4674    0.6451    2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.2829    1.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0937   -1.1328   -1.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1565   -0.6673   -0.9781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0005    0.7906   -0.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2070   -0.0304    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0830   -0.8202    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    0.6045   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    2.9889    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.8225    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.7341    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.2170   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.0637    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -1.3194    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -1.3249   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -2.5029   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.9061   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.4830   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1714   -1.1256   -3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -2.6827   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8620    1.3272    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2210    2.2275    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277    2.3827    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    1.7401   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.2874    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -3.4288   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -3.2037    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -2.8399   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 16  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  6  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  1  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  6  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  6  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N2O/c1-5-16(2)14-17(3)8-6-7-9-20(22)21(23-4)15-18-10-12-19(24)13-11-18/h6,8,10-13,16-17,20-21,23-24H,5,7,9,14-15,22H2,1-4H3/b8-6+/t16-,17+,20-,21-/m0/s1

> <INCHI_KEY>
IBEFHERIICGKCU-UHFFFAOYSA-N

> <FORMULA>
C21H36N2O

> <MOLECULAR_WEIGHT>
332.532

> <EXACT_MASS>
332.282763787

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.806162198086106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3S,6E,8S,10S)-3-amino-8,10-dimethyl-2-(methylamino)dodec-6-en-1-yl]phenol

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.524521265282973

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.484282352580022

> <JCHEM_PKA_STRONGEST_BASIC>
9.799251019234626

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
105.0255

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,3S,6E,8S,10S)-3-amino-8,10-dimethyl-2-(methylamino)dodec-6-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
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   -5.2658    1.6454   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2070   -0.0304    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    0.6370    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -0.8202    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    0.6045   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    2.9889    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.8225    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.7341    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.2170   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0750   -0.4830   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0294   -2.6827   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7740   -3.4288   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -3.2037    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -2.8399   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  6
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  1
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  6
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  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       6.467   0.645   2.453  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.087   0.283   1.913  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.960   0.960   0.565  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.095   2.458   0.726  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.578   0.688   0.031  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.296  -0.791  -0.147  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.270  -1.423  -1.114  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.891  -0.893  -0.637  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.649  -1.480  -1.780  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.263  -1.603  -2.305  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.691  -0.967  -1.321  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.094  -1.133  -1.929  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.091  -0.463  -3.189  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.156  -0.667  -0.978  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.001   0.791  -0.610  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.083   1.168   0.329  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.967   1.064   1.702  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.979   1.418   2.556  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.157   1.894   2.033  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.222   2.270   2.838  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.290   2.004   0.660  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.266   1.645  -0.178  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.239  -1.429   0.219  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.588  -2.814   0.012  0.00  0.00           C+0
HETATM   25  H   UNK     0       6.702   1.684   2.120  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.491   0.571   3.558  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.207  -0.030   1.964  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.295   0.637   2.585  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.083  -0.820   1.772  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.751   0.605  -0.128  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.308   2.989   0.161  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.073   2.822   0.340  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.982   2.734   1.797  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.482   1.217  -0.924  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.842   1.064   0.765  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.357  -1.319   0.814  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.286  -1.325  -0.628  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.022  -2.503  -1.179  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.246  -0.906  -2.082  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.075  -0.483  -0.047  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.486  -1.885  -2.357  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.171  -1.126  -3.302  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.029  -2.683  -2.403  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.654  -1.492  -0.355  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.428   0.112  -1.268  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.193  -2.216  -2.121  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.279   0.542  -3.184  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.529  -1.000  -3.966  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.133  -0.785  -1.524  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.019   1.430  -1.509  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.982   0.933  -0.150  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.041   0.689   2.128  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.862   1.327   3.613  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.221   2.228   3.832  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.228   2.383   0.271  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.392   1.740  -1.251  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.473  -1.287   0.889  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.774  -3.429  -0.391  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.949  -3.204   0.988  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.465  -2.840  -0.678  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   28   29                                             
CONECT    3    2    4    5   30                                             
CONECT    4    3   31   32   33                                             
CONECT    5    3    6   34   35                                             
CONECT    6    5    7    8   36                                             
CONECT    7    6   37   38   39                                             
CONECT    8    6    9   40                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   42   43                                             
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   14   46                                             
CONECT   13   12   47   48                                                  
CONECT   14   12   15   23   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   22                                                  
CONECT   17   16   18   52                                                  
CONECT   18   17   19   53                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   54                                                       
CONECT   21   19   22   55                                                  
CONECT   22   21   16   56                                                  
CONECT   23   14   24   57                                                  
CONECT   24   23   58   59   60                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

RDKit          3D

60 60  0  0  0  0  0  0  0  0999 V2000
    6.4674    0.6451    2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.2829    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.9603    0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0948    2.4579    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    0.6884    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -0.7906   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2697   -1.4225   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.8930   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.4796   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -1.6034   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.9665   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -1.1328   -1.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0908   -0.4632   -3.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.6673   -0.9781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0005    0.7906   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    1.1679    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0643    1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788    1.4176    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565    1.8940    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    2.2701    2.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    2.0042    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2658    1.6454   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -1.4290    0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -2.8142    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015    1.6840    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    0.5710    3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.0304    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    0.6370    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830   -0.8202    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    0.6045   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    2.9889    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.8225    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.7341    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.2170   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.0637    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -1.3194    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -1.3249   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -2.5029   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.9061   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.4830   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -1.8848   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -1.1256   -3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -2.6827   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.4918   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    0.1115   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -2.2156   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.5422   -3.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.9998   -3.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.7847   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.4297   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.9325   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    0.6894    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    1.3272    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2210    2.2275    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277    2.3827    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    1.7401   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.2874    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -3.4288   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -3.2037    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -2.8399   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  6
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  1
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  6
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆N₂O

Average Mass

332.5320 Da

Monoisotopic Mass

332.28276 Da

IUPAC Name

4-[(2S,3S,6E,8S,10S)-3-amino-8,10-dimethyl-2-(methylamino)dodec-6-en-1-yl]phenol

Traditional Name

4-[(2S,3S,6E,8S,10S)-3-amino-8,10-dimethyl-2-(methylamino)dodec-6-en-1-yl]phenol

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C=CCCC(N)C(CC1=CC=C(O)C=C1)NC

InChI Identifier

InChI=1S/C21H36N2O/c1-5-16(2)14-17(3)8-6-7-9-20(22)21(23-4)15-18-10-12-19(24)13-11-18/h6,8,10-13,16-17,20-21,23-24H,5,7,9,14-15,22H2,1-4H3

InChI Key

IBEFHERIICGKCU-UHFFFAOYSA-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
Pseudallescheria sp.	NPAtlas	15638323

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.58	ALOGPS
logP	4.52	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.48	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	58.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	105.03 m³·mol⁻¹	ChemAxon
Polarizability	41.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010389

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hayakawa Y, Yamashita T, Mori T, Nagai K, Shin-Ya K, Watanabe H: Structure of tyroscherin, an antitumor antibiotic against IGF-1-dependent cells from Pseudallescheria sp. J Antibiot (Tokyo). 2004 Oct;57(10):634-8. doi: 10.7164/antibiotics.57.634. [PubMed:15638323 ]

Showing NP-Card for Tyroscherin (NP0005644)

MOL for NP0005644 (Tyroscherin)

3D MOL for NP0005644 (Tyroscherin)

3D SDF for NP0005644 (Tyroscherin)

3D-SDF for NP0005644 (Tyroscherin)

PDB for NP0005644 (Tyroscherin)

3D PDB for NP0005644 (Tyroscherin)

SMILES for NP0005644 (Tyroscherin)

INCHI for NP0005644 (Tyroscherin)

Structure for NP0005644 (Tyroscherin)

3D Structure for NP0005644 (Tyroscherin)