NP-MRD: Showing NP-Card for (1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate (NP0309952)

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Record Information

Version

2.0

Created at

2022-09-11 04:53:10 UTC

Updated at

2022-09-11 04:53:11 UTC

NP-MRD ID

NP0309952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate

Description

Phyllenolide B belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate is found in Phyllanthus myrtifolius. Based on a literature review very few articles have been published on Phyllenolide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206532D          

 41 47  0  0  1  0            999 V2000
    9.3114    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4864    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    2.0712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3482    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    1.4923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1097    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044    0.9680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6794    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    1.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0564    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    2.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9699    2.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    1.6523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3095    1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3270    1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769    1.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7139    0.7331    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 12 23  1  1  0  0  0
 23 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 12 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  1  0  0  0
  2 41  1  0  0  0  0
M  END

     RDKit          3D

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   -2.6099    1.1249    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3565    0.6532    3.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4449   -2.3101   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 82  1  0
M  END


  Mrv1652309112206532D          

 41 47  0  0  1  0            999 V2000
    9.3114    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4864    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6220    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3482    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1097    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044    0.9680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6794    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    1.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0564    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    2.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9699    2.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    1.6523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3095    1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769    1.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7139    0.7331    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 12 23  1  1  0  0  0
 23 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 12 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  1  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@@]3(C)CCC(C)(C)C[C@H]3[C@]11CC[C@@]3(C)C4=C(C=C[C@]23OC1=O)C(C)(C)[C@H](CC4)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O4/c1-31(2)17-18-33(5)19-21-35(7)36(27(33)23-31)22-20-34(6)26-13-14-28(40-29(38)24-11-9-8-10-12-24)32(3,4)25(26)15-16-37(34,35)41-30(36)39/h8-12,15-16,27-28H,13-14,17-23H2,1-7H3/t27-,28+,33-,34+,35+,36+,37-/m1/s1

> <INCHI_KEY>
KOMLZPVOJUCOGQ-DAHNXCCNSA-N

> <FORMULA>
C37H48O4

> <MOLECULAR_WEIGHT>
556.787

> <EXACT_MASS>
556.355260026

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.79434432612302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,8S,13R,14S,17R,22R)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0^{1,14}.0^{4,13}.0^{5,10}.0^{17,22}]tetracosa-5(10),11-dien-8-yl benzoate

> <JCHEM_LOGP>
8.501540080333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.707207600167028

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
162.02439999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,8S,13R,14S,17R,22R)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0^{1,14}.0^{4,13}.0^{5,10}.0^{17,22}]tetracosa-5(10),11-dien-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      17.381   1.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.841   1.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.123   0.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.094   3.428   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.906   4.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.463   3.866   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.717   5.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.274   4.845   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.615   4.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.579   2.786   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.538   1.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.768   1.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.602   0.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.028   0.937   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.571   2.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.572   1.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.026   2.691   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.433   4.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.358   5.357   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.903   5.167   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.633   3.752   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.144   4.484   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.335   3.369   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.925   4.791   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.906   4.309   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.365   5.779   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.538   5.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.972   3.084   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.444   3.281   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.510   2.057   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.103   0.636   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.017   2.254   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.951   1.029   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.479   1.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.072   2.647   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.138   3.872   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.610   3.675   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.565   1.663   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.092   1.466   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.210   2.347   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.399   1.368   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   41                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   40                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   21                                             
CONECT   11   10                                                            
CONECT   12   10   13   23   40                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   10   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23                                                            
CONECT   25   18   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   28   39                                                       
CONECT   39   38   17                                                       
CONECT   40   12    6   41                                                  
CONECT   41   40    2                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₄

Average Mass

556.7870 Da

Monoisotopic Mass

556.35526 Da

IUPAC Name

(1R,4S,8S,13R,14S,17R,22R)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0^{1,14}.0^{4,13}.0^{5,10}.0^{17,22}]tetracosa-5(10),11-dien-8-yl benzoate

Traditional Name

(1R,4S,8S,13R,14S,17R,22R)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0^{1,14}.0^{4,13}.0^{5,10}.0^{17,22}]tetracosa-5(10),11-dien-8-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@@]3(C)CCC(C)(C)C[C@H]3[C@]11CC[C@@]3(C)C4=C(C=C[C@]23OC1=O)C(C)(C)[C@H](CC4)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H48O4/c1-31(2)17-18-33(5)19-21-35(7)36(27(33)23-31)22-20-34(6)26-13-14-28(40-29(38)24-11-9-8-10-12-24)32(3,4)25(26)15-16-37(34,35)41-30(36)39/h8-12,15-16,27-28H,13-14,17-23H2,1-7H3/t27-,28+,33-,34+,35+,36+,37-/m1/s1

InChI Key

KOMLZPVOJUCOGQ-DAHNXCCNSA-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
Phyllanthus myrtifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
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	8.5	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	162.02 m³·mol⁻¹	ChemAxon
Polarizability	64.79 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

12046002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate (NP0309952)

MOL for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

3D MOL for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

3D SDF for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

3D-SDF for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

PDB for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

3D PDB for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

SMILES for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

INCHI for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

Structure for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)

3D Structure for NP0309952 ((1r,4s,8s,13r,14s,17r,22r)-4,9,9,14,17,20,20-heptamethyl-23-oxo-24-oxahexacyclo[11.9.2.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]tetracosa-5(10),11-dien-8-yl benzoate)