NP-MRD: Showing NP-Card for 8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione (NP0312427)

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Record Information

Version

2.0

Created at

2022-09-11 09:12:25 UTC

Updated at

2022-09-11 09:12:25 UTC

NP-MRD ID

NP0312427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione

Description

8-Chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,5,7-triene-9,16-dione belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione is found in Mugil cephalus. 8-Chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,5,7-triene-9,16-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521402D          

 32 35  0  0  0  0            999 V2000
    3.7992    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    1.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    2.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    2.5618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    3.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6488    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    1.3824    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  7 16  1  0  0  0  0
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 30 32  1  0  0  0  0
M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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    4.7125   -0.3089    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681   -0.4837    0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8603   -0.1103   -0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3561   -0.3544   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520   -1.0486   -1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.0192    0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1816    0.5591   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    0.7301   -0.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5058    0.0056    0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5718   -1.4301    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -2.1340    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7924   -0.2166    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6592    0.9017   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -1.3894    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2204   -1.4061   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.1594    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    1.8371    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.4695    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -1.6541   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231521402D          

 32 35  0  0  0  0            999 V2000
    3.7992    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    1.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    2.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3337    2.5618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0312427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC12OC3(C)C(C1C(=O)OC(C)C2C)C1=COC(C=CC(C)C(C)O)=CC1=C(Cl)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClO7/c1-11(13(3)26)7-8-15-9-16-17(10-30-15)18-19-22(28)31-14(4)12(2)24(19,29-6)32-23(18,5)21(27)20(16)25/h7-14,18-19,26H,1-6H3

> <INCHI_KEY>
XULBVHWQPPYAAY-UHFFFAOYSA-N

> <FORMULA>
C24H29ClO7

> <MOLECULAR_WEIGHT>
464.94

> <EXACT_MASS>
464.160181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.248771048501624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.764946892

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.270982373601782

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.76555343421751

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3671657807637039

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
121.12249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.092   4.892   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.642   3.454   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.672   2.258   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.974   3.631   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.453   3.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.853   4.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.210   1.871   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.582   1.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.979  -0.318   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.889  -1.406   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.466  -0.718   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.556   0.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.043  -0.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.159   1.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.249   2.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.772   1.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.529  -0.200   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.091  -0.751   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.105   0.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.138   1.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.576   2.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.819   3.812   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       0.623   4.782   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       3.257   4.362   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.500   5.883   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.543  -0.331   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.739   0.640   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.177   0.089   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.420  -1.431   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.373   1.060   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.811   0.509   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.130   2.581   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7   24                                             
CONECT    6    5                                                            
CONECT    7    5    8   16                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    5   25                                                  
CONECT   25   24                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉ClO₇

Average Mass

464.9400 Da

Monoisotopic Mass

464.16018 Da

IUPAC Name

8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione

Traditional Name

8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione

CAS Registry Number

Not Available

SMILES

COC12OC3(C)C(C1C(=O)OC(C)C2C)C1=COC(C=CC(C)C(C)O)=CC1=C(Cl)C3=O

InChI Identifier

InChI=1S/C24H29ClO7/c1-11(13(3)26)7-8-15-9-16-17(10-30-15)18-19-22(28)31-14(4)12(2)24(19,29-6)32-23(18,5)21(27)20(16)25/h7-14,18-19,26H,1-6H3

InChI Key

XULBVHWQPPYAAY-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
Mugil cephalus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Ketal
Cyclohexenone
Oxane
Pyran
Alpha-haloketone
Alpha-chloroketone
Oxolane
Carboxylic acid ester
Ketone
Secondary alcohol
Oxacycle
Chloroalkene
Carboxylic acid derivative
Haloalkene
Acetal
Vinyl halide
Monocarboxylic acid or derivatives
Vinyl chloride
Alcohol
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxygen compound
Aldehyde
Organic oxide
Carbonyl group
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
logP	3.57	ALOGPS
logP	2.76	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	17.77	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.12 m³·mol⁻¹	ChemAxon
Polarizability	48.25 Å³	ChemAxon
Number of Rings	4	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione (NP0312427)

MOL for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D MOL for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D SDF for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D-SDF for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

PDB for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D PDB for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

SMILES for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

INCHI for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

Structure for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D Structure for NP0312427 (8-chloro-5-(4-hydroxy-3-methylpent-1-en-1-yl)-12-methoxy-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)