NP-MRD: Showing NP-Card for Pochonin D (NP0004661)

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Record Information

Version

2.0

Created at

2020-12-09 02:05:23 UTC

Updated at

2024-09-03 04:14:50 UTC

NP-MRD ID

NP0004661

Natural Product DOI

https://doi.org/10.57994/0057

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pochonin D

Provided By

NPAtlas

Description

Pochonin D is found in Pochonia and Pochonia chlamydosporia var.catenulata strain P0297.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

 43 44  0  0  0  0            999 V2000
   -2.0648    2.9202   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8841   -1.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0298    0.5211   -0.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4482    0.4197   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -0.7023   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8878   -0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0115   -1.9449    0.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4458   -3.1538    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.2361    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -2.2970    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.8440   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.8558    0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0034   -0.0413    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -0.5086    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.9876    2.5041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.1603    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -0.3445    2.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.3314    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    1.7986    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    3.0048   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.1405   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    1.7148   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    2.1213   -2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.8710   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    2.5333   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    3.0052    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    3.8711   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.1277   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.4509    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.0328   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.2767   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -0.6831   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -2.3575    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -2.6776   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.3108    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -1.8126   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -3.9197    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -4.1478    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -0.4848   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.4213    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    0.1885    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    1.8664    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    3.4441   -0.2057 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
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M  END

     RDKit          3D

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   -1.3626    1.8841   -1.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4482    0.4197   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -0.7023   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8878   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.9449    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -3.1538    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.2361    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -2.2970    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.8440   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.8558    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.0413    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -0.5086    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.9876    2.5041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.1603    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -0.3445    2.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.3314    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    1.7986    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2369    1.7148   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    2.1213   -2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0235   -2.3575    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118083D          

 43 44  0  0  0  0            999 V2000
   -2.0648    2.9202   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8841   -1.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0298    0.5211   -0.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4482    0.4197   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -0.7023   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8878   -0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0115   -1.9449    0.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4458   -3.1538    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.2361    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -2.2970    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.8440   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.8558    0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0034   -0.0413    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -0.5086    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.9876    2.5041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.1603    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -0.3445    2.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3927    1.7986    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    3.0048   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.1405   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    1.7148   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24  2  1  0  0  0  0
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 12 39  1  0  0  0  0
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 17 41  1  0  0  0  0
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 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1Cl)C([H])([H])C(=O)\C([H])=C([H])/C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])[C@]([H])(OC2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3-,8-6-/t11-/m1/s1

> <INCHI_KEY>
FJVQHTGEXYKKBS-ZSXDVSRXSA-N

> <FORMULA>
C18H19ClO5

> <MOLECULAR_WEIGHT>
350.8

> <EXACT_MASS>
350.0921014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84358997829511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-13-chloro-14,16-dihydroxy-3-methyl-3,4,7,8,11,12-hexahydro-1H-2-benzoxacyclotetradecine-1,11-dione

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.893333771666667

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.842870337517638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.022421816352043

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304656899510616

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
94.23759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-13-chloro-14,16-dihydroxy-3-methyl-4,7,8,12-tetrahydro-3H-2-benzoxacyclotetradecine-1,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -2.0648    2.9202   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8841   -1.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0298    0.5211   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    0.4197   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -0.7023   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8878   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.9449    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -3.1538    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.2361    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -2.2970    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.8440   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.8558    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.0413    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -0.5086    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.9876    2.5041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.1603    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -0.3445    2.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.3314    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    1.7986    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    3.0048   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.1405   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    1.7148   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    2.1213   -2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.8710   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    2.5333   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    3.0052    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    3.8711   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.1277   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.4509    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.0328   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.2767   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -0.6831   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -2.3575    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -2.6776   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.3108    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -1.8126   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -3.9197    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -4.1478    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -0.4848   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.4213    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    0.1885    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    1.8664    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    3.4441   -0.2057 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  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      -2.065   2.920  -0.395  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.363   1.884  -1.293  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.030   0.521  -0.982  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.448   0.420  -0.967  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.007  -0.702  -0.560  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.370  -1.888  -0.113  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.011  -1.945   0.410  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.446  -3.154   1.052  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.119  -3.236   1.060  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.843  -2.297   0.520  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.884  -2.844  -0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.783  -0.856   0.488  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.003  -0.041   0.674  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.927  -0.509   1.575  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       2.665  -1.988   2.504  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       4.086   0.160   1.817  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.013  -0.345   2.745  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.323   1.331   1.135  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.393   1.799   0.233  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.701   3.005  -0.432  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.192   1.141  -0.042  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.237   1.715  -1.008  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.915   2.121  -2.055  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.061   1.871  -0.988  0.00  0.00           O+0
HETATM   25  H   UNK     0      -3.040   2.533  -0.090  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.448   3.005   0.530  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.111   3.871  -0.951  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.710   2.128  -2.314  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.619   0.451   0.076  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.482  -0.033  -1.746  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.066   1.277  -1.297  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.123  -0.683  -0.584  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.024  -2.357   0.697  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.474  -2.678  -0.929  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.068  -1.311   1.298  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.344  -1.813  -0.406  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.077  -3.920   1.486  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.285  -4.148   1.551  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.475  -0.485  -0.552  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.107  -0.421   1.286  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.855   0.189   2.888  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.248   1.866   1.327  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.571   3.444  -0.206  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   24   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   37                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   39   40                                             
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   41                                                       
CONECT   18   16   19   42                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   43                                                       
CONECT   21   19   22   13                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    2                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
   -2.0648    2.9202   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8841   -1.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0298    0.5211   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    0.4197   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -0.7023   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.8878   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -1.9449    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -3.1538    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.2361    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -2.2970    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.8440   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.8558    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.0413    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -0.5086    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.9876    2.5041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.1603    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -0.3445    2.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.3314    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    1.7986    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    3.0048   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.1405   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    1.7148   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    2.1213   -2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.8710   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    2.5333   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    3.0052    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    3.8711   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.1277   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.4509    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.0328   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.2767   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -0.6831   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -2.3575    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -2.6776   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.3108    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -1.8126   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -3.9197    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -4.1478    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -0.4848   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.4213    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    0.1885    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    1.8664    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    3.4441   -0.2057 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉ClO₅

Average Mass

350.8000 Da

Monoisotopic Mass

350.09210 Da

IUPAC Name

(3R)-13-chloro-14,16-dihydroxy-3-methyl-3,4,7,8,11,12-hexahydro-1H-2-benzoxacyclotetradecine-1,11-dione

Traditional Name

(3R)-13-chloro-14,16-dihydroxy-3-methyl-4,7,8,12-tetrahydro-3H-2-benzoxacyclotetradecine-1,11-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1C\C=C/CC\C=C/C(=O)CC2=C(C(O)=CC(O)=C2Cl)C(=O)O1

InChI Identifier

InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3-,8-6-/t11-/m1/s1

InChI Key

FJVQHTGEXYKKBS-ZSXDVSRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-11-21	View Spectrum

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
Pochonia	NPAtlas	12828470
Pochonia chlamydosporia var.catenulata strain P0297	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.04	ALOGPS
logP	4.89	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.24 m³·mol⁻¹	ChemAxon
Polarizability	35.84 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

Not Available

References

General References

DOI: 10.1016/j.tetlet.2019.151157

Showing NP-Card for Pochonin D (NP0004661)

MOL for NP0004661 (Pochonin D)

3D MOL for NP0004661 (Pochonin D)

3D SDF for NP0004661 (Pochonin D)

3D-SDF for NP0004661 (Pochonin D)

PDB for NP0004661 (Pochonin D)

3D PDB for NP0004661 (Pochonin D)

SMILES for NP0004661 (Pochonin D)

INCHI for NP0004661 (Pochonin D)

Structure for NP0004661 (Pochonin D)

3D Structure for NP0004661 (Pochonin D)