NP-MRD: Showing NP-Card for (1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate (NP0248194)

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Record Information

Version

2.0

Created at

2022-09-07 10:20:58 UTC

Updated at

2022-09-07 10:20:58 UTC

NP-MRD ID

NP0248194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate

Description

Caseargrewiin I belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review very few articles have been published on Caseargrewiin I.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072212202D          

 38 40  0  0  1  0            999 V2000
   -2.6069    4.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802    2.3621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9085    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    1.9596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9514    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5376    2.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5186   -0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -1.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    0.4619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1778    0.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846   -0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3572    0.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6702   -0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    1.9397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9009    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 21  1  6  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END


  Mrv1652309072212202D          

 38 40  0  0  1  0            999 V2000
   -2.6069    4.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802    2.3621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9085    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    1.9596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9514    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5376    2.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5186   -0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -1.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    0.4619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1778    0.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846   -0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3572    0.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6702   -0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    1.9397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9009    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 21  1  6  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0248194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)O[C@@H]1C[C@@H]2[C@@]3([C@H](OC(C)=O)O[C@H](OC(C)=O)C3=C1)[C@@H](O)C[C@@H](C)[C@@]2(C)C\C=C(\C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O8/c1-8-10-11-12-26(34)37-22-16-23-27(35-20(5)31)38-28(36-21(6)32)30(23)24(17-22)29(7,14-13-18(3)9-2)19(4)15-25(30)33/h9,13,16,19,22,24-25,27-28,33H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13-/t19-,22+,24+,25+,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
OWZBTGIYKSYHIP-AHVFBGDZSA-N

> <FORMULA>
C30H44O8

> <MOLECULAR_WEIGHT>
532.674

> <EXACT_MASS>
532.303618377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.00564084842368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl hexanoate

> <JCHEM_LOGP>
4.845869261000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.456737486535008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0364230233895864

> <JCHEM_POLAR_SURFACE_AREA>
108.36

> <JCHEM_REFRACTIVITY>
142.4102

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.866   7.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.281   7.026   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.515   7.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.334   9.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.930   7.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.115   5.777   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.176   4.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.296   5.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.832   3.658   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.509   4.446   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.165   3.695   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.870   4.587   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.450   3.839   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.515   2.301   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.068   4.562   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.261   3.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.585   4.577   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.961   3.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.270   4.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.144   2.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.466   1.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.766  -0.144   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.701  -1.368   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.080  -2.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.973  -3.956   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.561  -3.309   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.295  -0.326   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.881   0.862   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.665   0.795   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.792  -0.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.345  -1.881   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -12.291  -0.056   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.811   2.118   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.133   1.330   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.718  -0.372   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.478   2.081   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.499   3.621   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.015   4.235   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   37                                             
CONECT    8    7                                                            
CONECT    9    7   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   21    9   34                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36    7   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₈

Average Mass

532.6740 Da

Monoisotopic Mass

532.30362 Da

IUPAC Name

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl hexanoate

Traditional Name

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)O[C@@H]1C[C@@H]2[C@@]3([C@H](OC(C)=O)O[C@H](OC(C)=O)C3=C1)[C@@H](O)C[C@@H](C)[C@@]2(C)C\C=C(\C)C=C

InChI Identifier

InChI=1S/C30H44O8/c1-8-10-11-12-26(34)37-22-16-23-27(35-20(5)31)38-28(36-21(6)32)30(23)24(17-22)29(7,14-13-18(3)9-2)19(4)15-25(30)33/h9,13,16,19,22,24-25,27-28,33H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13-/t19-,22+,24+,25+,27+,28-,29-,30-/m1/s1

InChI Key

OWZBTGIYKSYHIP-AHVFBGDZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Naphthofuran
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	4.85	ChemAxon
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	142.41 m³·mol⁻¹	ChemAxon
Polarizability	59.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

23285687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16756888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate (NP0248194)

MOL for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

3D MOL for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

3D SDF for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

3D-SDF for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

PDB for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

3D PDB for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

SMILES for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

INCHI for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

Structure for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)

3D Structure for NP0248194 ((1s,3r,5r,6as,7r,8r,10s,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2z)-3-methylpenta-2,4-dien-1-yl]-1h,3h,5h,6h,6ah,8h,9h,10h-naphtho[1,8a-c]furan-5-yl hexanoate)