NP-MRD: Showing NP-Card for Triscutin A (NP0082638)

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Record Information

Version

2.0

Created at

2022-04-29 03:43:10 UTC

Updated at

2022-04-29 03:43:10 UTC

NP-MRD ID

NP0082638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triscutin A

Description

16,35,57-Trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0²,²⁷.0⁴,²⁵.0⁶,²³.0⁹,²².0¹⁰,¹⁹.0¹³,¹⁸.0²⁸,⁴¹.0²⁹,³⁸.0³²,³⁷.0⁴⁴,⁶⁹.0⁴⁶,⁶⁷.0⁴⁷,⁶⁴.0⁵⁰,⁶³.0⁵¹,⁶⁰.0⁵⁴,⁵⁹]Heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triscutin A is found in Maytenus scutioides . Based on a literature review very few articles have been published on 16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0²,²⁷.0⁴,²⁵.0⁶,²³.0⁹,²².0¹⁰,¹⁹.0¹³,¹⁸.0²⁸,⁴¹.0²⁹,³⁸.0³²,³⁷.0⁴⁴,⁶⁹.0⁴⁶,⁶⁷.0⁴⁷,⁶⁴.0⁵⁰,⁶³.0⁵¹,⁶⁰.0⁵⁴,⁵⁹]Heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205432D          

102118  0  0  1  0            999 V2000
    7.6884    1.4374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2446    2.1329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8612    3.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6854    3.1598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8929    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1609    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    1.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4289    0.8883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0485    0.1563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2243    0.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4923   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1119   -1.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3165   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5211    0.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9649   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7891   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1695    0.3393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7257    1.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.9302    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9936    0.3759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4374   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2616   -0.2830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6420    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3270   -1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2819    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6132   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681   -0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8093    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220    4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    4.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1812    3.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6250    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4492    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8564    7.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0371    2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    4.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2733    2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204    2.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9191    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472   -0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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 73102  1  0  0  0  0
M  END

     RDKit          3D

224240  0  0  0  0  0  0  0  0999 V2000
   -7.4889    8.7871    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4910    7.8192    1.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3811    6.3997    0.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.0030    4.9026   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2632    3.6870    0.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1651   -0.2913   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906    0.5954   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    1.1400   -3.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -0.7359   -2.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -1.9843   -1.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292205432D          

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 85 92  1  1  0  0  0
 91 93  1  1  0  0  0
 91 94  1  6  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
 96 97  1  0  0  0  0
 86 98  1  1  0  0  0
 82 99  1  1  0  0  0
 81100  1  6  0  0  0
 77101  1  1  0  0  0
 73102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@]3(C)[C@H]4CCC5=C(C)C6=C(O[C@H]7[C@@H](O6)C6=C(C=C8O[C@]9(C)C%10=CC=C%11[C@@](C)(CC[C@]%12(C)[C@H]%13C[C@@](C)(CC[C@@]%13(C)CC[C@@]%11%12C)C(=O)OC)C%10=CC(=O)[C@]9(O)OC8=C6C)[C@@]6(C)CC[C@]8(C)[C@@H]9C[C@@](C)(CC[C@]9(C)CC[C@]8(C)[C@H]76)C(=O)OC)C=C5[C@@]4(C)CC[C@@]3(C)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C90H122O12/c1-50-52-22-24-59-80(9,35-41-85(14)61-47-77(6,71(92)96-19)29-26-74(61,3)32-38-83(59,85)12)54(52)44-57-66(50)100-68-65-51(2)67-58(45-56(65)82(11)37-43-87(16)63-49-79(8,73(94)98-21)31-28-76(63,5)34-40-88(87,17)70(82)69(68)99-57)101-89(18)53-23-25-60-81(10,55(53)46-64(91)90(89,95)102-67)36-42-86(15)62-48-78(7,72(93)97-20)30-27-75(62,4)33-39-84(60,86)13/h23,25,44-46,59,61-63,68-70,95H,22,24,26-43,47-49H2,1-21H3/t59-,61+,62-,63+,68-,69-,70+,74-,75-,76+,77-,78+,79+,80+,81-,82+,83+,84-,85-,86+,87+,88+,89+,90-/m0/s1

> <INCHI_KEY>
NIBOCNNJGZLFIB-BBXLXJDYSA-N

> <FORMULA>
C90H122O12

> <MOLECULAR_WEIGHT>
1395.954

> <EXACT_MASS>
1394.893629368

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
224

> <JCHEM_AVERAGE_POLARIZABILITY>
164.89123878780356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0^{2,27}.0^{4,25}.0^{6,23}.0^{9,22}.0^{10,19}.0^{13,18}.0^{28,41}.0^{29,38}.0^{32,37}.0^{44,69}.0^{46,67}.0^{47,64}.0^{50,63}.0^{51,60}.0^{54,59}]heptaconta-1(42),4(25),5,23,43,47,49,64,69-nonaene-16,35,57-tricarboxylate

> <ALOGPS_LOGP>
9.87

> <JCHEM_LOGP>
19.546946088333332

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
17

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.062895170047042

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386518121155396

> <JCHEM_POLAR_SURFACE_AREA>
153.12

> <JCHEM_REFRACTIVITY>
397.6259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0^{2,27}.0^{4,25}.0^{6,23}.0^{9,22}.0^{10,19}.0^{13,18}.0^{28,41}.0^{29,38}.0^{32,37}.0^{44,69}.0^{46,67}.0^{47,64}.0^{50,63}.0^{51,60}.0^{54,59}]heptaconta-1(42),4(25),5,23,43,47,49,64,69-nonaene-16,35,57-tricarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      14.352   2.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.523   3.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.674   5.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.213   5.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.600   4.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.890   2.751   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.719   1.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.257   1.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.967   2.888   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.139   4.186   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.506   2.956   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.334   1.658   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.624   0.292   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.085   0.223   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.452  -1.006   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.742  -2.373   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      22.991  -0.938   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.701   0.428   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.872   1.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.583   3.093   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.121   3.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.949   1.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.239   0.497   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.068  -0.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.606  -0.733   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.316   0.633   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.488   1.932   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.198   3.298   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.736   3.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.565   2.068   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.855   0.702   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.683  -0.597   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.222  -0.528   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.932   0.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.103   2.137   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.344  -2.063   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.563  -1.286   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      33.577  -2.825   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      34.889  -0.503   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      34.874   1.037   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.275   3.435   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.659   3.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.145  -0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.529  -0.870   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.914  -1.075   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.044   3.025   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.008   0.087   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.923   7.265   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.094   8.563   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.115   8.013   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.405   6.646   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.233   5.348   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.772   5.416   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.482   6.783   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.653   8.081   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.363   9.447   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.902   9.516   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.730   8.218   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.020   6.851   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.887  11.056   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      19.214  11.838   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.546  11.813   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.532  13.353   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.170  10.389   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.869   5.002   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.094   8.385   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.576   7.944   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.310   5.485   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.985   3.913   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      11.275   2.546   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.103   1.248   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      13.642   1.317   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      11.393  -0.118   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.855  -0.187   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       9.026   1.112   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.736   2.478   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.488   1.043   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.778  -0.323   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       7.606  -1.621   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       9.144  -1.553   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       5.239  -0.392   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.411   0.907   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       5.121   2.273   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       6.659   2.342   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       2.872   0.838   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.162  -0.528   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       2.991  -1.826   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       4.529  -1.758   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       0.624  -0.597   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -0.205   0.702   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       0.505   2.068   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       2.044   2.137   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       0.383   3.603   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -0.836   2.826   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      -0.850   4.365   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -2.162   2.043   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      -2.147   0.503   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       1.452  -1.895   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       3.582   2.205   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       6.067  -1.690   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       8.198   2.410   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      12.221  -1.416   0.000  0.00  0.00           C+0
CONECT    1    2    6   72                                                  
CONECT    2    1    3   69                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5   48   68                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   19   46                                             
CONECT   13   12   14   15   45                                             
CONECT   14   13    8                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   44                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31   43                                             
CONECT   27   26   22   28   42                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35   41                                             
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36   37                                             
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   30                                                            
CONECT   42   27                                                            
CONECT   43   26                                                            
CONECT   44   23                                                            
CONECT   45   13                                                            
CONECT   46   12                                                            
CONECT   47    7                                                            
CONECT   48    4   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55   67                                             
CONECT   51   50    3   52   66                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59   65                                             
CONECT   55   54   50   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   60   64                                             
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   57   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   57                                                            
CONECT   65   54                                                            
CONECT   66   51                                                            
CONECT   67   50                                                            
CONECT   68    4                                                            
CONECT   69    2   70                                                       
CONECT   70   69   71   76                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71    1                                                       
CONECT   73   71   74  102                                                  
CONECT   74   73   75   80                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75   70                                                       
CONECT   77   75   78   84  101                                             
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79   74                                                       
CONECT   81   78   82   88  100                                             
CONECT   82   81   83   85   99                                             
CONECT   83   82   84                                                       
CONECT   84   83   77                                                       
CONECT   85   82   86   92                                                  
CONECT   86   85   87   89   98                                             
CONECT   87   86   88                                                       
CONECT   88   87   81                                                       
CONECT   89   86   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92   93   94                                             
CONECT   92   91   85                                                       
CONECT   93   91                                                            
CONECT   94   91   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   97                                                       
CONECT   97   96                                                            
CONECT   98   86                                                            
CONECT   99   82                                                            
CONECT  100   81                                                            
CONECT  101   77                                                            
CONECT  102   73                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  236    0
END

View in JSmol

Synonyms

Value	Source
16,35,57-Trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylic acid	Generator

Chemical Formula

C₉₀H₁₂₂O₁₂

Average Mass

1395.9540 Da

Monoisotopic Mass

1394.89363 Da

IUPAC Name

16,35,57-trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.0^{2,27}.0^{4,25}.0^{6,23}.0^{9,22}.0^{10,19}.0^{13,18}.0^{28,41}.0^{29,38}.0^{32,37}.0^{44,69}.0^{46,67}.0^{47,64}.0^{50,63}.0^{51,60}.0^{54,59}]heptaconta-1(42),4(25),5,23,43,47,49,64,69-nonaene-16,35,57-tricarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@]3(C)[C@H]4CCC5=C(C)C6=C(O[C@H]7[C@@H](O6)C6=C(C=C8O[C@]9(C)C%10=CC=C%11[C@@](C)(CC[C@]%12(C)[C@H]%13C[C@@](C)(CC[C@@]%13(C)CC[C@@]%11%12C)C(=O)OC)C%10=CC(=O)[C@]9(O)OC8=C6C)[C@@]6(C)CC[C@]8(C)[C@@H]9C[C@@](C)(CC[C@]9(C)CC[C@]8(C)[C@H]76)C(=O)OC)C=C5[C@@]4(C)CC[C@@]3(C)[C@@H]2C1

InChI Identifier

InChI=1S/C90H122O12/c1-50-52-22-24-59-80(9,35-41-85(14)61-47-77(6,71(92)96-19)29-26-74(61,3)32-38-83(59,85)12)54(52)44-57-66(50)100-68-65-51(2)67-58(45-56(65)82(11)37-43-87(16)63-49-79(8,73(94)98-21)31-28-76(63,5)34-40-88(87,17)70(82)69(68)99-57)101-89(18)53-23-25-60-81(10,55(53)46-64(91)90(89,95)102-67)36-42-86(15)62-48-78(7,72(93)97-20)30-27-75(62,4)33-39-84(60,86)13/h23,25,44-46,59,61-63,68-70,95H,22,24,26-43,47-49H2,1-21H3/t59-,61+,62-,63+,68-,69-,70+,74-,75-,76+,77-,78+,79+,80+,81-,82+,83+,84-,85-,86+,87+,88+,89+,90-/m0/s1

InChI Key

NIBOCNNJGZLFIB-BBXLXJDYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Maytenus scutioides	Plant	KNApSAcK

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
Phenanthrene
Tetralin
Tricarboxylic acid or derivatives
Cyclohexenone
Alkyl aryl ether
Benzenoid
Para-dioxin
Methyl ester
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	9.87	ALOGPS
logP	19.55	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	9.06	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	153.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	397.63 m³·mol⁻¹	ChemAxon
Polarizability	164.89 Å³	ChemAxon
Number of Rings	17	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

163067695

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Triscutin A (NP0082638)

MOL for NP0082638 (Triscutin A)

3D MOL for NP0082638 (Triscutin A)

3D SDF for NP0082638 (Triscutin A)

3D-SDF for NP0082638 (Triscutin A)

PDB for NP0082638 (Triscutin A)

3D PDB for NP0082638 (Triscutin A)

SMILES for NP0082638 (Triscutin A)

INCHI for NP0082638 (Triscutin A)

Structure for NP0082638 (Triscutin A)

3D Structure for NP0082638 (Triscutin A)