NP-MRD: Showing NP-Card for 3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate (NP0150202)

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Record Information

Version

1.0

Created at

2022-09-02 06:14:03 UTC

Updated at

2022-09-02 06:14:03 UTC

NP-MRD ID

NP0150202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate

Description

3,13,25-Tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]Pentacos-18-en-10-yl acetate belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. 3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate is found in Tacca chantrieri. 3,13,25-Tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]Pentacos-18-en-10-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511142D          

 51 57  0  0  0  0            999 V2000
    6.4900   -6.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -5.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -4.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408   -3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -2.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -2.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -3.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257   -3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664   -2.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -0.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882   -1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0161   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957   -2.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032   -2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4107   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0182   -3.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2311   -4.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4439   -4.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8696   -4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4771   -5.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9050   -6.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103   -6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9028   -5.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -4.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121   -5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -4.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  2 51  1  0  0  0  0
 13 51  1  0  0  0  0
M  END

     RDKit          3D

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  2  3  2  0
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 25 72  1  0
 27 73  1  6
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 39 85  1  1
M  END


  Mrv1533004251511142D          

 51 57  0  0  0  0            999 V2000
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    8.0139   -2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -0.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882   -1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0161   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957   -2.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032   -2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4107   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0182   -3.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2311   -4.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4439   -4.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2643   -5.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718   -5.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -5.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6921   -6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8364   -3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493   -4.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696   -4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4771   -5.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975   -6.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050   -6.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103   -6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -5.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028   -5.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -4.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121   -5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -4.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  2 51  1  0  0  0  0
 13 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C=C2OC(=O)C(C)(O)C2(C)C2C(OC(C)=O)C3C4C(OC(C)=O)C(=O)C5(O)CC6OC6C(OC(C)=O)C5(C)C4C(OC(C)=O)C(O)C3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)47-14(3)38)19-22(27(28(32)41)48-15(4)39)34(8)30(49-16(5)40)24-17(50-24)11-36(34,45)29(42)25(19)46-13(2)37/h10,12,17,19-28,30,41,44-45H,11H2,1-9H3

> <INCHI_KEY>
GLBBNXPRMRGGIZ-UHFFFAOYSA-N

> <FORMULA>
C36H46O15

> <MOLECULAR_WEIGHT>
718.749

> <EXACT_MASS>
718.283670781

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.1572741942224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-0.8114078036666698

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.538250156970076

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.868815220229411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.364881081575323

> <JCHEM_POLAR_SURFACE_AREA>
221.78999999999996

> <JCHEM_REFRACTIVITY>
168.43890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      12.115 -11.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.502  -9.806   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.973  -9.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.360  -8.217   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.901  -7.726   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.916  -6.186   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.680  -5.268   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.386  -5.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.727  -4.968   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.773  -4.312   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.278  -6.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.062  -5.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.808  -7.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.963  -6.137   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.817  -4.604   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.417  -3.964   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.162  -4.856   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.271  -2.431   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.289  -6.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.758  -6.460   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.093  -4.957   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.959  -3.915   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.295  -2.412   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.161  -1.370   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.764  -1.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.563  -4.496   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.898  -2.993   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.697  -5.538   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.032  -4.035   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.166  -5.076   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.300  -6.118   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.434  -7.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.965  -7.621   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.495  -8.083   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.160  -9.586   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.294 -10.628   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.763 -10.166   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.959 -12.131   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.361  -7.041   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.026  -8.544   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.892  -7.502   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.557  -9.005   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.691 -10.047   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.355 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.489 -12.592   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.886 -12.011   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.087  -9.466   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.752 -10.969   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.953  -8.424   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.463  -9.884   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.420  -8.569   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8    4   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   51                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   49                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   39                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   33                                                       
CONECT   33   32   31   34                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   28   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   20   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   19   50   51                                             
CONECT   50   49                                                            
CONECT   51   49    2   13                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
3,13,25-Tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0,.0,.0,.0,.0,]pentacos-18-en-10-yl acetic acid	Generator
3,13,25-Tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetic acid	Generator

Chemical Formula

C₃₆H₄₆O₁₅

Average Mass

718.7490 Da

Monoisotopic Mass

718.28367 Da

IUPAC Name

3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate

Traditional Name

3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C=C2OC(=O)C(C)(O)C2(C)C2C(OC(C)=O)C3C4C(OC(C)=O)C(=O)C5(O)CC6OC6C(OC(C)=O)C5(C)C4C(OC(C)=O)C(O)C3(C)C12

InChI Identifier

InChI=1S/C36H46O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)47-14(3)38)19-22(27(28(32)41)48-15(4)39)34(8)30(49-16(5)40)24-17(50-24)11-36(34,45)29(42)25(19)46-13(2)37/h10,12,17,19-28,30,41,44-45H,11H2,1-9H3

InChI Key

GLBBNXPRMRGGIZ-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
Tacca chantrieri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Steroid ester
12-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
Pentacarboxylic acid or derivatives
Oxepane
Alpha-acyloxy ketone
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Enol ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Oxirane
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.6	ALOGPS
logP	-0.81	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	221.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.44 m³·mol⁻¹	ChemAxon
Polarizability	71.16 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	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate (NP0150202)

MOL for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

3D MOL for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

3D SDF for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

3D-SDF for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

PDB for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

3D PDB for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

SMILES for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

INCHI for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

Structure for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)

3D Structure for NP0150202 (3,13,25-tris(acetyloxy)-5,14,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁷,⁹.0¹⁶,²⁴.0¹⁹,²³]pentacos-18-en-10-yl acetate)