NP-MRD: Showing NP-Card for 7,8,18,28,29,35,55,56,57,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione (NP0177539)

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Record Information

Version

2.0

Created at

2022-09-03 15:23:41 UTC

Updated at

2022-09-03 15:23:41 UTC

NP-MRD ID

NP0177539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8,18,28,29,35,55,56,57,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione

Description

7,8,18,28,29,35,55,56,57,58-Decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]Octapentacont-44-ene-2,16,20-trione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7,8,18,28,29,35,55,56,57,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione is found in Actinostemma tenerum. 7,8,18,28,29,35,55,56,57,58-Decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]Octapentacont-44-ene-2,16,20-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522202D          

 83 92  0  0  0  0            999 V2000
   15.6777    4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5018    4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6878    3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8674    2.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8908    2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6372    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7060    3.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3147    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0612    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2459    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4995    0.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8219    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6250    0.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2340   -0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8683   -0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5525    4.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3809   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784   -1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 11  1  0  0  0  0
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M  END

     RDKit          3D

173182  0  0  0  0  0  0  0  0999 V2000
   -5.2759    3.7237   -2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    3.7991   -1.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.9779   -1.6542    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.4967    3.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171522202D          

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   11.0015    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127    0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    0.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    0.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218    1.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360    3.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7327    3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712    3.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409    4.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7386    5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4153    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8418    7.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910    6.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2636    7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3858    7.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7122    6.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5459    6.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8769    7.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2957    5.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9204    5.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7609    5.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2434    5.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1428    4.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9667    4.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860    5.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364    6.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3728    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525    4.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3809   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784   -1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5232   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3487   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9022   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7884   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6468   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3035   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412   -1.6555    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 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
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
  2 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
  4 65  1  0  0  0  0
 65 66  1  0  0  0  0
 50 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 47 69  1  0  0  0  0
 69 70  1  0  0  0  0
 34 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 71 75  1  0  0  0  0
 29 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 28 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 25 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 17 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC2OC3C(O)C(O)COC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4

> <INCHI_IDENTIFIER>
InChI=1S/C58H90O25/c1-25-43-40(69)42(71)48(76-25)81-44-36(65)29(62)22-74-49(44)83-51(72)58-15-13-52(2,3)17-27(58)26-9-10-33-54(5)18-28(61)46(55(6,24-60)32(54)11-12-57(33,8)56(26,7)14-16-58)82-50-45(39(68)37(66)30(21-59)78-50)80-47-41(70)38(67)31(23-75-47)77-34(63)19-53(4,73)20-35(64)79-43/h9,25,27-33,36-50,59-62,65-71,73H,10-24H2,1-8H3

> <INCHI_KEY>
PXAJIPKKQKKYQF-UHFFFAOYSA-N

> <FORMULA>
C58H90O25

> <MOLECULAR_WEIGHT>
1187.333

> <EXACT_MASS>
1186.577118398

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
123.67636256697263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,18,28,29,35,55,56,57,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
-0.4531355016666647

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.306922999165987

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.850929400941622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526897609215637

> <JCHEM_POLAR_SURFACE_AREA>
386.27000000000004

> <JCHEM_REFRACTIVITY>
280.1164000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,18,28,29,35,55,56,57,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      29.265   8.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.803   8.623   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      31.461   7.197   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      33.017   6.997   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      33.352   5.417   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      33.396   3.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.789   4.502   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      34.918   6.037   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      36.054   3.623   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      37.447   4.279   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      35.926   2.089   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      34.532   1.433   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      33.268   2.311   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      32.900   0.719   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      32.170  -0.709   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.354  -1.694   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      30.881  -1.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.409  -1.508   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.007  -0.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.076   1.138   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.621   2.609   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.771   2.512   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.548   0.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.951  -0.474   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.393  -0.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.682   0.818   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.145   0.907   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.276  -0.403   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.707  -0.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.649   1.011   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.132   1.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.594   1.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.060   2.882   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.536   0.275   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.250   1.315   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.400   2.692   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.404   1.518   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.889   1.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.893   0.618   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.378   0.893   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.369   3.242   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.854   3.517   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.365   4.417   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.846   5.867   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.880   4.142   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.801   5.781   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.168   7.355   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.733   7.219   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      20.610   8.508   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.045   9.978   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.309  11.030   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      22.734  11.798   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      22.105  13.203   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      24.250  12.347   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.849  12.581   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.625  13.911   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      24.987  13.858   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      27.463  12.451   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.019  11.987   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      29.637  13.397   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      30.419  11.156   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      31.585   9.977   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.154   9.752   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      34.054  11.002   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      33.867   8.328   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      35.405   8.248   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      18.454  10.050   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.801  11.445   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      17.496   8.792   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      15.965   8.956   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      21.201  -1.177   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      19.701  -1.527   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      21.244  -2.717   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      19.933  -3.524   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      22.752  -1.447   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      23.377  -2.876   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      24.918  -3.064   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      25.951  -1.837   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      26.567  -3.249   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      27.605  -1.916   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      27.341  -3.433   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      28.567  -3.194   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      30.130  -3.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   65                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24   83                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26   80                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   78                                                  
CONECT   29   28   30   31   75                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   71                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   69                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   67                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61    2   63                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63    4   66                                                  
CONECT   66   65                                                            
CONECT   67   50   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   47   70                                                  
CONECT   70   69                                                            
CONECT   71   34   72   73   75                                             
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73                                                            
CONECT   75   71   29   76                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   28   79   80                                             
CONECT   79   78                                                            
CONECT   80   78   25   81   82                                             
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82   17                                                       
MASTER        0    0    0    0    0    0    0    0   83    0  184    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₀O₂₅

Average Mass

1187.3330 Da

Monoisotopic Mass

1186.57712 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC2OC3C(O)C(O)COC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4

InChI Identifier

InChI=1S/C58H90O25/c1-25-43-40(69)42(71)48(76-25)81-44-36(65)29(62)22-74-49(44)83-51(72)58-15-13-52(2,3)17-27(58)26-9-10-33-54(5)18-28(61)46(55(6,24-60)32(54)11-12-57(33,8)56(26,7)14-16-58)82-50-45(39(68)37(66)30(21-59)78-50)80-47-41(70)38(67)31(23-75-47)77-34(63)19-53(4,73)20-35(64)79-43/h9,25,27-33,36-50,59-62,65-71,73H,10-24H2,1-8H3

InChI Key

PXAJIPKKQKKYQF-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
Actinostemma tenerum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Disaccharide
Tricarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen 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	1.05	ALOGPS
logP	-0.45	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	386.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	280.12 m³·mol⁻¹	ChemAxon
Polarizability	123.68 Å³	ChemAxon
Number of Rings	10	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

5913775

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]