NP-MRD: Showing NP-Card for 8-O-methylsclerotiorinamine (NP0003468)

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Record Information

Version

1.0

Created at

2020-12-09 00:42:40 UTC

Updated at

2021-07-15 16:46:29 UTC

NP-MRD ID

NP0003468

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-O-methylsclerotiorinamine

Provided By

NPAtlas

Description

(7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydroisoquinolin-7-yl acetate belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. 8-O-methylsclerotiorinamine is found in Penicillium multicolor. It was first documented in 2000 (PMID: 11000046). Based on a literature review very few articles have been published on (7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydroisoquinolin-7-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117473D          

 54 55  0  0  0  0            999 V2000
    7.8672    1.0194   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    0.2085   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8404    0.8596    0.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6277    0.9105    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    0.7366    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -0.2734   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.4363   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -0.1558    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -1.0808   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.8585    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -1.8063   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.5824    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.4377    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    0.4981    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.2565    0.8024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -0.1180    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    1.0965    1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    2.2685    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401   -0.9858    0.6271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0031   -1.2438    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.3536   -0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0022   -0.0996    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
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 11 44  1  0  0  0  0
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M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117473D          

 54 55  0  0  0  0            999 V2000
    7.8672    1.0194   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    0.2085   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8404    0.8596    0.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6277    0.9105    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8720    1.5923    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -2.2852   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -1.3645   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.8786   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    0.7200    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.9840   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -2.6956   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.4088    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    3.1534    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    2.1275    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    2.5125    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8249   -1.8993    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -1.6316    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -0.2479    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2371   -0.0624   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824    1.3272   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    1.3797   -3.1969 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  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 10  1  0  0  0  0
 27 12  2  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  6  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
 11 44  1  0  0  0  0
 14 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003468

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=C([H])C2=C(Cl)C(=O)[C@](OC(=O)C([H])([H])[H])(C(OC([H])([H])[H])=C2C([H])=N1)C([H])([H])[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClNO4/c1-7-13(2)10-14(3)8-9-16-11-17-18(12-24-16)21(27-6)22(5,28-15(4)25)20(26)19(17)23/h8-13H,7H2,1-6H3/b9-8+,14-10+/t13-,22-/m0/s1

> <INCHI_KEY>
XEYGOCHZSYIFRN-BEFCGSBYSA-N

> <FORMULA>
C22H26ClNO4

> <MOLECULAR_WEIGHT>
403.9

> <EXACT_MASS>
403.155036

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.7104751376754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydroisoquinolin-7-yl acetate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
3.460327316

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6996979253386066

> <JCHEM_POLAR_SURFACE_AREA>
64.96000000000001

> <JCHEM_REFRACTIVITY>
116.0241

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8-methoxy-7-methyl-6-oxoisoquinolin-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    7.8672    1.0194   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    0.2085   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    0.8596    0.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6277    0.9105    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    0.7366    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -0.2734   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.4363   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -0.1558    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -1.0808   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.8585    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -1.8063   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.5824    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.4377    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    0.4981    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    0.2565    0.8024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -0.1180    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    1.0965    1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    2.2685    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401   -0.9858    0.6271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0031   -1.2438    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.3536   -0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848    0.0692   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892    0.7135   -2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -0.1013   -1.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -2.2739    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765   -3.2289   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -2.4820   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -3.9922   -0.9557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    0.8914   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251    2.0664   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696    0.4972   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    0.2934   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -0.7986   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    2.0113   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228    1.5615    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022   -0.0996    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    1.3517    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    1.5923    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -2.2852   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -1.3645   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.8786   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    0.7200    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.9840   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -2.6956   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.4088    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    3.1534    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    2.1275    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    2.5125    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8249   -1.8993    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -1.6316    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -0.2479    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2371   -0.0624   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824    1.3272   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    1.3797   -3.1969 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  6
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 15 10  1  0
 27 12  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  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       7.867   1.019  -1.215  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.553   0.209  -0.927  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.840   0.860   0.198  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.628   0.911   1.503  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.410   0.737   0.351  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.675  -0.273  -0.052  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.237  -1.436  -0.722  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.223  -0.156   0.211  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.358  -1.081  -0.141  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.079  -0.859   0.176  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.017  -1.806  -0.178  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.349  -1.582   0.125  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.764  -0.438   0.766  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.769   0.498   1.107  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.477   0.257   0.802  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.017  -0.118   1.026  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.253   1.097   1.700  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.476   2.268   0.963  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.140  -0.986   0.627  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.003  -1.244   1.865  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.005  -0.354  -0.316  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.585   0.069  -1.568  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.589   0.714  -2.453  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.406  -0.101  -1.902  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.670  -2.274   0.144  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.476  -3.229  -0.012  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.271  -2.482  -0.165  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -2.796  -3.992  -0.956  0.00  0.00          Cl+0
HETATM   29  H   UNK     0       8.483   0.891  -0.300  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.625   2.066  -1.390  0.00  0.00           H+0
HETATM   31  H   UNK     0       8.370   0.497  -2.033  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.975   0.293  -1.866  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.971  -0.799  -0.726  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.946   2.011  -0.120  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.523   1.562   1.425  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.002  -0.100   1.793  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.978   1.352   2.285  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.872   1.592   0.871  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.478  -2.285  -0.615  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.363  -1.365  -1.816  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.112  -1.879  -0.187  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.805   0.720   0.717  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.633  -1.984  -0.649  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.671  -2.696  -0.682  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.061   1.409   1.615  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.632   3.153   1.654  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.436   2.127   0.376  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.679   2.513   0.233  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.825  -1.899   1.563  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.388  -1.632   2.697  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.421  -0.248   2.144  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.237  -0.062  -2.938  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.282   1.327  -1.813  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.152   1.380  -3.197  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4    5   34                                             
CONECT    4    3   35   36   37                                             
CONECT    5    3    6   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   39   40   41                                             
CONECT    8    6    9   42                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   10                                                       
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   46   47   48                                             
CONECT   19   16   20   21   25                                             
CONECT   20   19   49   50   51                                             
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   52   53   54                                             
CONECT   24   22                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   12                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   14                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
    7.8672    1.0194   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3493   -1.5824    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.4377    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0031   -1.2438    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -0.3536   -0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848    0.0692   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892    0.7135   -2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -0.1013   -1.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -2.2739    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765   -3.2289   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -2.4820   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -3.9922   -0.9557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    0.8914   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251    2.0664   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696    0.4972   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    0.2934   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -0.7986   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    2.0113   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228    1.5615    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022   -0.0996    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    1.3517    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    1.5923    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -2.2852   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -1.3645   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.8786   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    0.7200    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.9840   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -2.6956   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.4088    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    3.1534    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    2.1275    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    2.5125    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8249   -1.8993    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -1.6316    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -0.2479    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2371   -0.0624   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824    1.3272   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    1.3797   -3.1969 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 16 17  1  0
 17 18  1  0
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 19 21  1  6
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 22 23  1  0
 22 24  2  0
 19 25  1  0
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 25 27  1  0
 27 28  1  0
 15 10  1  0
 27 12  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 18 46  1  0
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 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7R)-5-Chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydroisoquinolin-7-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₆ClNO₄

Average Mass

403.9000 Da

Monoisotopic Mass

403.15504 Da

IUPAC Name

(7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydroisoquinolin-7-yl acetate

Traditional Name

(7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8-methoxy-7-methyl-6-oxoisoquinolin-7-yl acetate

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C(/C)\C=C\C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(OC)=C2C=N1

InChI Identifier

InChI=1S/C22H26ClNO4/c1-7-13(2)10-14(3)8-9-16-11-17-18(12-24-16)21(27-6)22(5,28-15(4)25)20(26)19(17)23/h8-13H,7H2,1-6H3/b9-8+,14-10+/t13?,22-/m0/s1

InChI Key

XEYGOCHZSYIFRN-BEFCGSBYSA-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 multicolor	NPAtlas	11000046

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Alpha-acyloxy ketone
Pyridine
Alpha-haloketone
Alpha-chloroketone
Heteroaromatic compound
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Vinyl chloride
Vinyl halide
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.22	ALOGPS
logP	3.46	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.02 m³·mol⁻¹	ChemAxon
Polarizability	44.71 Å³	ChemAxon
Number of Rings	2	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

NPA012552

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7998216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9822467

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nam JY, Kim HK, Kwon JY, Han MY, Son KH, Lee UC, Choi JD, Kwon BM: 8-O-Methylsclerotiorinamine, antagonist of the Grb2-SH2 domain, isolated from Penicillium multicolor. J Nat Prod. 2000 Sep;63(9):1303-5. doi: 10.1021/np0001169. [PubMed:11000046 ]

Showing NP-Card for 8-O-methylsclerotiorinamine (NP0003468)

MOL for NP0003468 (8-O-methylsclerotiorinamine)

3D MOL for NP0003468 (8-O-methylsclerotiorinamine)

3D SDF for NP0003468 (8-O-methylsclerotiorinamine)

3D-SDF for NP0003468 (8-O-methylsclerotiorinamine)

PDB for NP0003468 (8-O-methylsclerotiorinamine)

3D PDB for NP0003468 (8-O-methylsclerotiorinamine)

SMILES for NP0003468 (8-O-methylsclerotiorinamine)

INCHI for NP0003468 (8-O-methylsclerotiorinamine)

Structure for NP0003468 (8-O-methylsclerotiorinamine)

3D Structure for NP0003468 (8-O-methylsclerotiorinamine)