NP-MRD: Showing NP-Card for 7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate (NP0294509)

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Record Information

Version

2.0

Created at

2022-09-10 03:05:19 UTC

Updated at

2022-09-10 03:05:19 UTC

NP-MRD ID

NP0294509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate

Description

7'-(Acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]Dodecane]-5'-yl benzoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate is found in Ruptiliocarpon caracolito. Based on a literature review very few articles have been published on 7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]Dodecane]-5'-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205052D          

 51 57  0  0  0  0            999 V2000
    7.4962   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -1.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4269   -1.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5064    1.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5192   -2.0125    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 44  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
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 18 75  1  1
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 19 77  1  0
M  END


  Mrv1652309102205052D          

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    0.0968   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -1.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    1.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5192   -2.0125    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 44  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0294509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C2(C)CC(O)C3C(C)(CC(C)C33C45CC(C)(CC(OC(C)=O)C4(C)C(OC(=O)C4=CC=CC=C4)C(O)C3(C)O)C(=O)O5)C2CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O11/c1-20-16-36(6)26-15-24(42)28(48-9)21(2)35(26,5)17-25(43)29(36)40(20)38(8,47)30(44)31(50-32(45)23-13-11-10-12-14-23)37(7)27(49-22(3)41)18-34(4)19-39(37,40)51-33(34)46/h10-14,20,25-27,29-31,43-44,47H,15-19H2,1-9H3

> <INCHI_KEY>
HBDADCOYAGNTLD-UHFFFAOYSA-N

> <FORMULA>
C40H52O11

> <MOLECULAR_WEIGHT>
708.845

> <EXACT_MASS>
708.350962494

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.18347277328866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-5'-yl benzoate

> <JCHEM_LOGP>
3.4140885713333313

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.264510622419792

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.867800626340056

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853093219415828

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
183.6567

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-5'-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      13.993  -1.810   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.869  -0.757   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.395  -1.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.272  -0.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.622   1.349   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.798  -0.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.148   0.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.674   0.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.200   0.009   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.077   1.062   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.850  -1.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.974  -2.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.982  -3.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.320  -3.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.792  -3.747   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.739  -4.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.502  -2.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.278  -3.198   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.464  -4.504   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.121  -4.730   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.843  -2.617   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.634  -3.571   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.614  -1.088   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.181  -0.524   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.025  -1.483   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.797  -3.006   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.457  -0.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.663  -1.877   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.095  -1.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.323   0.211   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.118   1.169   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.685   0.605   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.833  -0.120   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.371   0.364   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.417   1.448   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.945   1.902   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.603   3.403   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.869   3.857   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.732   4.451   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.624   2.492   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.160   1.976   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.837   3.359   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.701   0.671   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.393  -0.646   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.064  -0.489   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.505   1.082   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.949   1.618   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.448  -2.097   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.572  -3.150   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.045  -2.704   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.169  -3.757   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   48                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14   48                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18   44                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23   34   35   44                                             
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   43   46                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   33   17   45                                             
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
CONECT   48   12    6   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
7'-(Acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0,]dodecane]-5'-yl benzoic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₁

Average Mass

708.8450 Da

Monoisotopic Mass

708.35096 Da

IUPAC Name

7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-5'-yl benzoate

Traditional Name

7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-5'-yl benzoate

CAS Registry Number

Not Available

SMILES

COC1=C(C)C2(C)CC(O)C3C(C)(CC(C)C33C45CC(C)(CC(OC(C)=O)C4(C)C(OC(=O)C4=CC=CC=C4)C(O)C3(C)O)C(=O)O5)C2CC1=O

InChI Identifier

InChI=1S/C40H52O11/c1-20-16-36(6)26-15-24(42)28(48-9)21(2)35(26,5)17-25(43)29(36)40(20)38(8,47)30(44)31(50-32(45)23-13-11-10-12-14-23)37(7)27(49-22(3)41)18-34(4)19-39(37,40)51-33(34)46/h10-14,20,25-27,29-31,43-44,47H,15-19H2,1-9H3

InChI Key

HBDADCOYAGNTLD-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
Ruptiliocarpon caracolito	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Clerodane diterpenoid
Diterpene lactone
Diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Caprolactone
Cyclohexenone
Oxepane
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.41	ChemAxon
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.66 m³·mol⁻¹	ChemAxon
Polarizability	75.18 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	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

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

75239143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate (NP0294509)

MOL for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

3D MOL for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

3D SDF for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

3D-SDF for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

PDB for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

3D PDB for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

SMILES for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

INCHI for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

Structure for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)

3D Structure for NP0294509 (7'-(acetyloxy)-3',4,4'-trihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-5'-yl benzoate)