NP-MRD: Showing NP-Card for Seco-Chaetomugilin D (NP0008577)

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Record Information

Version

2.0

Created at

2020-12-09 06:07:55 UTC

Updated at

2021-07-15 17:00:49 UTC

NP-MRD ID

NP0008577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Seco-Chaetomugilin D

Provided By

NPAtlas

Description

Seco-Chaetomugilin D is found in Chaetomium globosum and Creosphaeria globosum. Seco-Chaetomugilin D was first documented in 2009 (PMID: 19597583). Based on a literature review very few articles have been published on Seco-Chaetomugilin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106113D          

 63 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106113D          

 63 65  0  0  0  0            999 V2000
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   -4.2650   -0.2123    2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -1.6045    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9672   -2.9273    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -1.1460    1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    0.1461    0.6174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3473    1.4016    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.7880    2.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    2.2184    0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    3.3990    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.4623   -0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1114    0.2670   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.8045   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.6346   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    1.6930    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    1.3356    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.1157    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921    0.5991   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   -0.8532    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    1.8047    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.2870    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    0.9013    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.7666    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -1.0605   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.7379   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.1986   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.7144   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.4080   -3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.7184   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -2.5563    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959    0.3990    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -0.7795    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -0.5160    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    0.8480    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -1.7659   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -3.5774    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630   -3.4627    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.8768    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961   -0.5692    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.2291    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    3.7895    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    3.1817    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    4.1236    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    1.5848   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    1.3548    0.7770 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  3  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 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
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 30  9  1  0  0  0  0
 29 14  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  1  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  6  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  6  0  0  0
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 23 57  1  0  0  0  0
 24 58  1  1  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  6  0  0  0
 31 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])O[C@@]2(C(=O)C(Cl)=C3C([H])=C(OC([H])=C3[C@]2([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClO7/c1-7-12(2)8-9-15-10-16-17(11-31-15)18-19(22(28)30-6)24(29,13(3)14(4)26)32-23(18,5)21(27)20(16)25/h8-14,18-19,26,29H,7H2,1-6H3/t12-,13+,14+,18+,19-,23-,24+/m0/s1

> <INCHI_KEY>
YNPCOGQBGAEJQN-OPLDBLFRSA-N

> <FORMULA>
C24H31ClO7

> <MOLECULAR_WEIGHT>
466.96

> <EXACT_MASS>
466.175831

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.874159292487576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (6aS,8R,9R,9aS)-5-chloro-8-hydroxy-8-[(2R,3R)-3-hydroxybutan-2-yl]-6a-methyl-3-[(3S)-3-methylpent-1-en-1-yl]-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.9899618466666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.21262419757085

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.279320361578996

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7515101844941094

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
122.96310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (6aS,8R,9R,9aS)-5-chloro-8-hydroxy-8-[(2R,3R)-3-hydroxybutan-2-yl]-6a-methyl-3-[(3S)-3-methylpent-1-en-1-yl]-6-oxo-9H,9aH-furo[2,3-h]isochromene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
    8.6163    0.8725    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    0.2601   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    0.6590    0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9883    0.1171    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    0.1877   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.2370   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -0.0785   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -0.6434   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.4790   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -1.0305   -2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -1.9193   -4.2044 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.8738   -2.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.2984   -3.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.2320   -1.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1906    0.7439   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.1839   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -0.8726    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5219   -2.0314    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -0.5268    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2650   -0.2123    2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -1.6045    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9672   -2.9273    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -1.1460    1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    0.1461    0.6174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3473    1.4016    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.7880    2.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    2.2184    0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    3.3990    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.4623   -0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1114    0.2670   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.8045   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.6346   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    1.6930    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    1.3356    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.1157    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921    0.5991   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   -0.8532    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    1.8047    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.2870    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    0.9013    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.7666    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -1.0605   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.7379   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.1986   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.7144   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.4080   -3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.7184   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -2.5563    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959    0.3990    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -0.7795    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -0.5160    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    0.8480    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -1.7659   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -3.5774    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630   -3.4627    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.8768    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961   -0.5692    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.2291    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    3.7895    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    3.1817    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    4.1236    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    1.5848   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    1.3548    0.7770 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  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  7  1  0
 30  9  1  0
 29 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  6
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  1
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  6
 31 63  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       8.616   0.873   0.961  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.668   0.260  -0.012  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.222   0.659   0.354  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.988   0.117   1.779  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.222   0.188  -0.477  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.321  -0.237  -1.225  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.926  -0.079  -1.147  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.150  -0.643  -2.092  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.693  -0.479  -1.996  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.081  -1.030  -2.927  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       0.719  -1.919  -4.204  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -1.500  -0.874  -2.837  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.249  -1.298  -3.778  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.199  -0.232  -1.695  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.191   0.744  -2.352  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.900  -1.184  -0.959  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.895  -0.873   0.365  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.522  -2.031   1.103  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.265  -0.527   0.903  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.265  -0.212   2.383  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.271  -1.605   0.664  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.967  -2.927   1.276  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.490  -1.146   1.220  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.844   0.146   0.617  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.347   1.402   1.218  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.933   1.788   2.352  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.279   2.218   0.597  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.688   3.399   1.259  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.301   0.462  -0.748  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.111   0.267  -0.918  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.976   0.805  -0.009  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.302   0.635  -0.129  0.00  0.00           O+0
HETATM   33  H   UNK     0       9.231   1.693   0.499  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.095   1.336   1.812  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.378   0.116   1.286  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.892   0.599  -1.024  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.741  -0.853   0.009  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.228   1.805   0.439  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.925  -0.287   2.188  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.540   0.901   2.385  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.314  -0.767   1.652  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.818  -1.061  -0.606  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.682  -0.738  -2.200  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.566  -1.199  -2.893  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.186   0.714  -1.887  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.328   0.408  -3.392  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.714   1.718  -2.383  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.828  -2.556   0.621  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.696   0.399   0.418  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.073  -0.780   2.914  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.298  -0.516   2.799  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.481   0.848   2.614  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.467  -1.766  -0.421  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.294  -3.577   0.693  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.963  -3.463   1.386  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.551  -2.877   2.303  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.896  -0.569   0.542  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.047  -0.229   1.305  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.572   3.789   0.747  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.906   3.182   2.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.844   4.124   1.202  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.483   1.585  -0.912  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.488   1.355   0.777  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36   37                                             
CONECT    3    2    4    5   38                                             
CONECT    4    3   39   40   41                                             
CONECT    5    3    6   42                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   29                                             
CONECT   15   14   45   46   47                                             
CONECT   16   14   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17   48                                                       
CONECT   19   17   20   21   49                                             
CONECT   20   19   50   51   52                                             
CONECT   21   19   22   23   53                                             
CONECT   22   21   54   55   56                                             
CONECT   23   21   57                                                       
CONECT   24   17   25   29   58                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   59   60   61                                             
CONECT   29   24   30   14   62                                             
CONECT   30   29   31    9                                                  
CONECT   31   30   32   63                                                  
CONECT   32   31    7                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   31                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

RDKit          3D

63 65  0  0  0  0  0  0  0  0999 V2000
    8.6163    0.8725    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    0.2601   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    0.6590    0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9883    0.1171    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    0.1877   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.2370   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -0.0785   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -0.6434   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.4790   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -1.0305   -2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -1.9193   -4.2044 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.8738   -2.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.2984   -3.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.2320   -1.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1906    0.7439   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.1839   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -0.8726    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5219   -2.0314    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -0.5268    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2650   -0.2123    2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -1.6045    0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9672   -2.9273    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -1.1460    1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    0.1461    0.6174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3473    1.4016    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.7880    2.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    2.2184    0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    3.3990    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.4623   -0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1114    0.2670   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.8045   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.6346   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    1.6930    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    1.3356    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.1157    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921    0.5991   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   -0.8532    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    1.8047    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.2870    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    0.9013    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.7666    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -1.0605   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.7379   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.1986   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.7144   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.4080   -3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.7184   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -2.5563    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959    0.3990    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -0.7795    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -0.5160    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    0.8480    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -1.7659   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -3.5774    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630   -3.4627    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.8768    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961   -0.5692    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.2291    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    3.7895    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    3.1817    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    4.1236    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    1.5848   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    1.3548    0.7770 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  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  7  1  0
 30  9  1  0
 29 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  1
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  6
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  1
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  6
 31 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (6as,8R,9R,9as)-5-chloro-8-hydroxy-8-[(2R,3R)-3-hydroxybutan-2-yl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6-oxo-6H,6ah,8H,9H,9ah-furo[2,3-H]isochromene-9-carboxylic acid	Generator

Chemical Formula

C₂₄H₃₁ClO₇

Average Mass

466.9600 Da

Monoisotopic Mass

466.17583 Da

IUPAC Name

methyl (6aS,8R,9R,9aS)-5-chloro-8-hydroxy-8-[(2R,3R)-3-hydroxybutan-2-yl]-6a-methyl-3-[(3S)-3-methylpent-1-en-1-yl]-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylate

Traditional Name

methyl (6aS,8R,9R,9aS)-5-chloro-8-hydroxy-8-[(2R,3R)-3-hydroxybutan-2-yl]-6a-methyl-3-[(3S)-3-methylpent-1-en-1-yl]-6-oxo-9H,9aH-furo[2,3-h]isochromene-9-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@](O)([C@H](C)[C@@H](C)O)[C@@H]([C@H]3C2=CO1)C(=O)OC

InChI Identifier

InChI=1S/C24H31ClO7/c1-7-12(2)8-9-15-10-16-17(11-31-15)18-19(22(28)30-6)24(29,13(3)14(4)26)32-23(18,5)21(27)20(16)25/h8-14,18-19,26,29H,7H2,1-6H3/b9-8+/t12-,13+,14+,18+,19-,23-,24+/m0/s1

InChI Key

YNPCOGQBGAEJQN-OPLDBLFRSA-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
Chaetomium globosum	NPAtlas	19597583
Creosphaeria globosum	-	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Chaetomium globosum OUPS-T106B-6	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.42	ALOGPS
logP	2.99	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.96 m³·mol⁻¹	ChemAxon
Polarizability	49.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012609

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053778

Chemspider ID

27024736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586595

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamada T, Muroga Y, Tanaka R: New azaphilones, seco-chaetomugilins A and D, produced by a marine-fish-derived Chaetomium globosum. Mar Drugs. 2009 Jun 16;7(2):249-57. doi: 10.3390/md7020249. [PubMed:19597583 ]

Showing NP-Card for Seco-Chaetomugilin D (NP0008577)

MOL for NP0008577 (Seco-Chaetomugilin D)

3D MOL for NP0008577 (Seco-Chaetomugilin D)

3D SDF for NP0008577 (Seco-Chaetomugilin D)

3D-SDF for NP0008577 (Seco-Chaetomugilin D)

PDB for NP0008577 (Seco-Chaetomugilin D)

3D PDB for NP0008577 (Seco-Chaetomugilin D)

SMILES for NP0008577 (Seco-Chaetomugilin D)

INCHI for NP0008577 (Seco-Chaetomugilin D)

Structure for NP0008577 (Seco-Chaetomugilin D)

3D Structure for NP0008577 (Seco-Chaetomugilin D)