NP-MRD: Showing NP-Card for 4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one (NP0183193)

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Record Information

Version

2.0

Created at

2022-09-03 22:03:23 UTC

Updated at

2022-09-03 22:03:23 UTC

NP-MRD ID

NP0183193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one

Description

4,5,16-Trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,3H,4H,5H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindol-2-one belongs to the class of organic compounds known as aspochalasins. These are cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group. 4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one is found in Trichoderma gamsii. Based on a literature review very few articles have been published on 4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,3H,4H,5H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindol-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200032D          

 30 32  0  0  0  0            999 V2000
    2.1827    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    3.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    4.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    3.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  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  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END

     RDKit          3D

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   -1.2654   -2.9398   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6122   -1.4102   -0.6752 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2839    2.2697   -0.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3126    2.4624    0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1175    3.1162   -0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    0.8240   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -0.2765   -0.3777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3540    0.0063    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    0.0541    1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.2251    1.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    0.1356    0.4395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0378    1.4096   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    2.2658    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    3.5468    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    1.5961    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -0.6893   -0.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0668   -2.1165   -0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5343   -2.4146   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -4.4855   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0003   -1.6771    2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.9788    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9393   -0.3282    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    0.7526   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.3909   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    2.7824    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    2.3754   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    3.7321   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    2.5165    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.0053   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    2.6130   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.5160    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3420    2.0218   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3275    3.9316   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042200032D          

 30 32  0  0  0  0            999 V2000
    2.1827    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2988    3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    3.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0183193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C23OC(=O)CC(O)C(O)CCCC(C)=CC2C=C(C)C(C)C13

> <INCHI_IDENTIFIER>
InChI=1S/C24H37NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-6-8-19(26)20(27)12-21(28)30-24(17,22)23(29)25-18/h10-11,13,16-20,22,26-27H,6-9,12H2,1-5H3,(H,25,29)

> <INCHI_KEY>
SCJLXYAZSYMPRD-UHFFFAOYSA-N

> <FORMULA>
C24H37NO5

> <MOLECULAR_WEIGHT>
419.562

> <EXACT_MASS>
419.267173295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.215308434684886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,3H,4H,5H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindol-2-one

> <JCHEM_LOGP>
1.8935239286004457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.748893422685043

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9907670121174021

> <JCHEM_PKA_STRONGEST_BASIC>
4.989781210227956

> <JCHEM_POLAR_SURFACE_AREA>
99.35000000000001

> <JCHEM_REFRACTIVITY>
116.44869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3H,4H,5H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.074   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.783   1.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.328   1.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.164   2.072   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.291   1.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.455   2.576   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.910   2.072   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.164   4.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.328   5.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.291   4.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.890   6.011   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.095   7.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.839   8.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.043   9.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.378   8.708   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.425   5.880   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.758   4.597   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.192   3.781   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.455   3.584   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.910   4.088   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.201   5.600   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.037   6.609   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.657   6.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.821   5.096   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.276   5.600   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.530   3.584   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.985   4.088   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.694   2.576   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.403   1.064   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.948   0.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    4   10   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    2                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₇NO₅

Average Mass

419.5620 Da

Monoisotopic Mass

419.26717 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C23OC(=O)CC(O)C(O)CCCC(C)=CC2C=C(C)C(C)C13

InChI Identifier

InChI=1S/C24H37NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-6-8-19(26)20(27)12-21(28)30-24(17,22)23(29)25-18/h10-11,13,16-20,22,26-27H,6-9,12H2,1-5H3,(H,25,29)

InChI Key

SCJLXYAZSYMPRD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Trichoderma gamsii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspochalasins. These are cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cytochalasans

Sub Class

Aspochalasins

Direct Parent

Aspochalasins

Alternative Parents

Substituents

Lactone aspochalasin skeleton
Isoindolone
Isoindole or derivatives
Isoindole
Isoindoline
2-pyrrolidone
Pyrrolidone
Pyrrolidine
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163064618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one (NP0183193)

MOL for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

3D MOL for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

3D SDF for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

3D-SDF for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

PDB for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

3D PDB for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

SMILES for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

INCHI for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

Structure for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)

3D Structure for NP0183193 (4,5,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-3h,4h,5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one)