NP-MRD: Showing NP-Card for (1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate (NP0302957)

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Record Information

Version

2.0

Created at

2022-09-10 16:52:30 UTC

Updated at

2022-09-10 16:52:30 UTC

NP-MRD ID

NP0302957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate

Description

Tasumatrol Z belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate is found in Taxus sumatrana. Based on a literature review very few articles have been published on Tasumatrol Z.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102218522D          

 42 47  0  0  1  0            999 V2000
    1.3283   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.0378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6262    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8711    2.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    3.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    3.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2840    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8085   -0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -0.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.8379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4230    1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    3.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    2.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5540   -1.6342    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 23  1  6  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END


  Mrv1652309102218522D          

 42 47  0  0  1  0            999 V2000
    1.3283   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.0378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6262    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8711    2.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    3.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    3.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2840    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8085   -0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -0.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.8379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4230    1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    3.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    2.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5540   -1.6342    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 23  1  6  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0302957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C1[C@H](OC(=O)C1=CC=CC=C1)[C@@]13CCC(C)=C1[C@]2(O)C(=O)OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O11/c1-16-11-12-28-22(16)31(37,26(36)42-27(28,4)5)29(14-38-17(2)32)20(34)13-21-30(15-39-21,41-18(3)33)23(29)24(28)40-25(35)19-9-7-6-8-10-19/h6-10,20-21,23-24,34,37H,11-15H2,1-5H3/t20-,21+,23?,24-,28+,29+,30-,31-/m0/s1

> <INCHI_KEY>
GISHCNFJVUJUHA-NXYWISDUSA-N

> <FORMULA>
C31H36O11

> <MOLECULAR_WEIGHT>
584.618

> <EXACT_MASS>
584.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.99966743632598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,7R,9S,10R,11R)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

> <JCHEM_LOGP>
0.9873190763333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.500201897659014

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.325672659700988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0597376377483085

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
143.3207

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,7R,9S,10R,11R)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-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       2.479  -4.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.563  -3.278   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.033  -3.452   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.177  -1.865   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.942  -1.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.403  -0.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.902   1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.388   2.775   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.359   4.436   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.457   6.113   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.833   6.805   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.170   6.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.794   6.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.507   7.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.596   8.651   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.972   9.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.259   8.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.962   3.357   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.263   4.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.247   3.280   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.880   1.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.003   0.724   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.343   1.865   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.983  -0.667   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.509  -1.748   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.557  -0.085   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.152  -0.895   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.960   1.335   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.542   2.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.825   4.212   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.026   3.448   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.510   1.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.390   3.332   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.389   4.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.650   6.325   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.928   4.938   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.727   2.508   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.671   1.291   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.454   0.347   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.872  -1.079   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.346  -1.288   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.767  -3.050   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24   41                                             
CONECT    7    6    8   32                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19   23   29                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   18   24                                                  
CONECT   24   23    6   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   18   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    7   33   37   39                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   32   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    6   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₁

Average Mass

584.6180 Da

Monoisotopic Mass

584.22576 Da

IUPAC Name

(1R,2S,4S,7R,9S,10R,11R)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

Traditional Name

(1R,2S,4S,7R,9S,10R,11R)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C1[C@H](OC(=O)C1=CC=CC=C1)[C@@]13CCC(C)=C1[C@]2(O)C(=O)OC3(C)C

InChI Identifier

InChI=1S/C31H36O11/c1-16-11-12-28-22(16)31(37,26(36)42-27(28,4)5)29(14-38-17(2)32)20(34)13-21-30(15-39-21,41-18(3)33)23(29)24(28)40-25(35)19-9-7-6-8-10-19/h6-10,20-21,23-24,34,37H,11-15H2,1-5H3/t20-,21+,23?,24-,28+,29+,30-,31-/m0/s1

InChI Key

GISHCNFJVUJUHA-NXYWISDUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus sumatrana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Delta_valerolactone
Delta valerolactone
Benzenoid
Oxane
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxetane
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.99	ChemAxon
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.32 m³·mol⁻¹	ChemAxon
Polarizability	58 Å³	ChemAxon
Number of Rings	6	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

C00040451

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

101864306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate (NP0302957)

MOL for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D MOL for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D SDF for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D-SDF for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

PDB for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D PDB for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

SMILES for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

INCHI for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

Structure for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)

3D Structure for NP0302957 ((1r,2s,4s,7r,9s,10r,11r)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11-dihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-2-yl benzoate)