NP-MRD: Showing NP-Card for (1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate (NP0321164)

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Record Information

Version

2.0

Created at

2022-09-11 23:14:00 UTC

Updated at

2022-09-11 23:14:00 UTC

NP-MRD ID

NP0321164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate

Description

(1S,4S,5S,6R,9S,10R,12R,14R)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-4-yl benzoate belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. (1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate is found in Euphorbia kansui. Based on a literature review very few articles have been published on (1S,4S,5S,6R,9S,10R,12R,14R)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-4-yl benzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122201142D          

 35 39  0  0  1  0            999 V2000
    0.8330    3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    3.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0184    2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    1.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5466    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3929   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    0.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8829    0.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.7288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6733    1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.6723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9191   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.3571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8349    0.4664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5724    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -0.3361    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  0  0  0  0
  5 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  6  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 32 31  1  6  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END


  Mrv1652309122201142D          

 35 39  0  0  1  0            999 V2000
    0.8330    3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    3.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0184    2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    1.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5466    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3929   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    0.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8829    0.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.7288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6733    1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.6723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9191   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.3571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8349    0.4664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5724    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -0.3361    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  0  0  0  0
  5 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  6  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 32 31  1  6  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(C)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5)C(C)=C[C@@]14C3=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(29(28,33)24(15)34-18(4)30)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20+,21-,22+,24-,25+,28+,29+/m1/s1

> <INCHI_KEY>
FXISXCYGAICATP-IMNYCCSCSA-N

> <FORMULA>
C29H34O6

> <MOLECULAR_WEIGHT>
478.585

> <EXACT_MASS>
478.235538815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.232041176986435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5S,6R,9S,10R,12R,14R)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl benzoate

> <JCHEM_LOGP>
4.509864442000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.30527199761556

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.138930014886142

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0499081808960335

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
131.2257

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6R,9S,10R,12R,14R)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.555   5.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.927   5.185   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.219   6.023   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.006   3.647   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.378   2.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.634   3.862   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.388   5.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.128   3.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.784   1.920   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.620   1.016   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.556  -0.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.485   0.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.467  -1.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.973  -0.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.765  -1.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.915   0.869   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.648   1.744   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.257   1.084   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.133  -0.451   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.011   1.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.402   1.299   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.669   2.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.545   3.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.154   4.369   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.886   3.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.373   1.360   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.124   2.261   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.366  -1.255   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.449  -2.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.906  -1.666   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.116  -0.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.025   0.871   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.402   0.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.609   1.136   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.713  -0.627   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   26   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   16    5   12   27                                             
CONECT   27   26                                                            
CONECT   28   12   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31    9   33                                                  
CONECT   33   32   31   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
(1S,4S,5S,6R,9S,10R,12R,14R)-6-(Acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-4-yl benzoic acid	Generator

Chemical Formula

C₂₉H₃₄O₆

Average Mass

478.5850 Da

Monoisotopic Mass

478.23554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(C)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5)C(C)=C[C@@]14C3=O)C2(C)C

InChI Identifier

InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(29(28,33)24(15)34-18(4)30)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20+,21-,22+,24-,25+,28+,29+/m1/s1

InChI Key

FXISXCYGAICATP-IMNYCCSCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia kansui	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.51	ChemAxon
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-4	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

10435207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate (NP0321164)

MOL for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D MOL for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D SDF for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D-SDF for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

PDB for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D PDB for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

SMILES for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

INCHI for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

Structure for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D Structure for NP0321164 ((1s,4s,5s,6r,9s,10r,12r,14r)-6-(acetyloxy)-5-hydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)