NP-MRD: Showing NP-Card for 12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione (NP0218726)

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Record Information

Version

2.0

Created at

2022-09-05 19:29:05 UTC

Updated at

2022-09-05 19:29:05 UTC

NP-MRD ID

NP0218726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione

Description

12',14'-Dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]Pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]Tetradecan]-10-ene-5',6-dione belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione is found in Hymenoxys richardsonii. 12',14'-Dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]Pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]Tetradecan]-10-ene-5',6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171521192D          

 37 43  0  0  0  0            999 V2000
   -1.9765   -4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    0.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -1.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -3.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -3.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -5.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -3.6640    0.0000 C   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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 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
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
  8 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 29 37  1  0  0  0  0
M  END


  Mrv1533004171521192D          

 37 43  0  0  0  0            999 V2000
   -1.9765   -4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    0.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -1.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -3.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -3.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -5.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -3.6640    0.0000 C   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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 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
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
  8 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 29 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CC3=C(C)C4CC3(CC43C4CC5(C)C(O)OC(O)CC5C(C)CC4OC3=O)C(C)CC2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-13-6-23-21(10-28(5)18(13)9-24(31)37-26(28)33)30(27(34)36-23)12-29-11-20(30)16(4)19(29)8-17-15(3)25(32)35-22(17)7-14(29)2/h13-15,17-18,20-24,26,31,33H,6-12H2,1-5H3

> <INCHI_KEY>
MINKPZFTHWCOMA-UHFFFAOYSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.659

> <EXACT_MASS>
514.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.95501509300622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.4984205979999996

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.606293214828721

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7776314090663

> <JCHEM_PKA_STRONGEST_BASIC>
-3.936407033823971

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
134.1729

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -3.689  -7.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.692  -6.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.317  -5.042   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.606  -3.676   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.354  -2.330   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.305  -1.203   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.601   0.308   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.909  -1.852   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.468  -2.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.480  -1.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.385   0.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.591  -0.229   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.027   0.913   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.408  -0.152   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.068  -0.302   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.102  -1.518   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787  -3.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.411  -3.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.033  -2.949   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.858  -3.945   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.123  -3.791   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.264  -2.757   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.772  -3.072   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.633  -1.352   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.399  -0.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.059   2.453   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.094  -3.381   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.079  -4.378   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.031  -5.917   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.330  -5.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.446  -6.524   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.680  -5.602   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.628  -8.053   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.395  -8.976   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.577 -10.505   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.020  -8.369   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.202  -6.839   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   27                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   14   19                                             
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   10   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16   25                                                  
CONECT   25   24                                                            
CONECT   26   13                                                            
CONECT   27    8    4   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   37                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36    2   29                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₇

Average Mass

514.6590 Da

Monoisotopic Mass

514.29305 Da

IUPAC Name

12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione

Traditional Name

12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione

CAS Registry Number

Not Available

SMILES

CC1C2CC3=C(C)C4CC3(CC43C4CC5(C)C(O)OC(O)CC5C(C)CC4OC3=O)C(C)CC2OC1=O

InChI Identifier

InChI=1S/C30H42O7/c1-13-6-23-21(10-28(5)18(13)9-24(31)37-26(28)33)30(27(34)36-23)12-29-11-20(30)16(4)19(29)8-17-15(3)25(32)35-22(17)7-14(29)2/h13-15,17-18,20-24,26,31,33H,6-12H2,1-5H3

InChI Key

MINKPZFTHWCOMA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hymenoxys richardsonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	2.47	ALOGPS
logP	3.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.17 m³·mol⁻¹	ChemAxon
Polarizability	56.96 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

179869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione (NP0218726)

MOL for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

3D MOL for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

3D SDF for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

3D-SDF for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

PDB for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

3D PDB for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

SMILES for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

INCHI for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

Structure for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)

3D Structure for NP0218726 (12',14'-dihydroxy-1',2,7,9',11-pentamethyl-5,6',13'-trioxaspiro[tetracyclo[10.2.1.0¹,¹⁰.0⁴,⁸]pentadecane-13,4'-tricyclo[8.4.0.0³,⁷]tetradecan]-10-ene-5',6-dione)