NP-MRD: Showing NP-Card for Triptergulide D (NP0086070)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 06:26:51 UTC

Updated at

2022-04-29 06:26:51 UTC

NP-MRD ID

NP0086070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triptergulide D

Description

Triptergulide D is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on Triptergulide D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208262D          

 31 35  0  0  1  0            999 V2000
    6.7228    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8313   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -1.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3949   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8025   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0798    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7040    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7262    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -4.3453    1.2599   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    0.2398    0.5474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8830   -0.9932    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    0.6486    1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -0.1258    0.7043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6263   -1.1971    1.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    0.9418    1.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9514    2.2142    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.6154    1.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2504   -0.6851    1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    0.5493   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1750    1.7233   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.4420   -0.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0842    0.3068   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    1.7364    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    1.6568    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.2980    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -0.8001    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.9716    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.4587    0.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689   -0.0831    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    0.6825   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.7450    0.5846 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5148   -1.9839    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -1.8884   -0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1197   -1.1391   -1.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -0.6522   -0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9799   -0.6967   -0.5116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5639   -0.1248   -1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    2.0405   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    0.8519   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    1.8608   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.6330    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -1.5679   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -0.6093   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    1.5373    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.9827    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    0.9941    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    2.8620    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    1.3439    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.5899    2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    2.5362   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    0.8886   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.7430   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.7339   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    2.4978   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    2.0286    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    2.2676   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    2.1482    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -2.6159    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -2.5203   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.5460    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -2.5356   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -2.6718    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.8433   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -1.7821   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.7206   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  6
 13 11  1  0
 11 12  1  6
 11  9  1  0
  9 10  1  0
  9  7  1  0
  7  8  1  0
  7  5  1  0
  5  6  1  1
  5 28  1  0
 28 29  1  0
 28 27  1  0
 27 26  1  6
  5  2  1  0
  2  1  1  0
  2  3  1  0
  2  4  1  1
 17 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  1  0
 27 25  1  0
 26 25  1  0
 13 23  1  0
 27 11  1  0
 19 18  1  0
 25 55  1  6
 24 53  1  0
 24 54  1  0
 23 52  1  1
 16 48  1  0
 16 49  1  0
 15 46  1  0
 15 47  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 12 42  1  0
  9 40  1  1
 10 41  1  0
  7 38  1  1
  8 39  1  0
  6 37  1  0
 28 56  1  6
 29 57  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
 19 50  1  0
 19 51  1  0
M  END


  Mrv1652304292208262D          

 31 35  0  0  1  0            999 V2000
    6.7228    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8313   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -1.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3949   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8025   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0798    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7040    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7262    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])C4=C(CC[C@]3(C)[C@]3(O)[C@H](O)[C@@H](O)[C@](O)([C@@H](O)[C@]13O2)C(C)(C)O)C(=O)OC4

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O9/c1-16(2,25)18(26)12(21)13(22)20(27)17(3)5-4-8-9(7-28-14(8)23)10(17)6-11-19(20,29-11)15(18)24/h10-13,15,21-22,24-27H,4-7H2,1-3H3/t10-,11-,12+,13+,15+,17-,18-,19+,20+/m0/s1

> <INCHI_KEY>
AKWQMPYEQMQPBY-JWZDBOPLSA-N

> <FORMULA>
C20H28O9

> <MOLECULAR_WEIGHT>
412.435

> <EXACT_MASS>
412.173332482

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.529657746266736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4R,5S,6R,7S,9S,11S)-2,3,4,5,6-pentahydroxy-5-(2-hydroxypropan-2-yl)-1-methyl-8,14-dioxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-12(16)-en-15-one

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-2.2329880809999993

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.236965499718888

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.551207968584619

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2614321874065135

> <JCHEM_POLAR_SURFACE_AREA>
160.21

> <JCHEM_REFRACTIVITY>
95.88589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4R,5S,6R,7S,9S,11S)-2,3,4,5,6-pentahydroxy-5-(2-hydroxypropan-2-yl)-1-methyl-8,14-dioxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-12(16)-en-15-one

> <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  O   UNK     0      12.549   3.020   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.032   0.325   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       9.018  -1.043   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       6.258  -3.101   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.471  -1.856   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.955  -2.127   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.498  -0.683   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.150   1.266   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.186   2.033   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.916   2.601   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.383  -0.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.016   3.125   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.047   3.667   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.089   2.520   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    9                                                            
CONECT   11    9    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   30                                             
CONECT   17   16   14                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   20   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   16    9   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₉

Average Mass

412.4350 Da

Monoisotopic Mass

412.17333 Da

IUPAC Name

(1S,2S,3R,4R,5S,6R,7S,9S,11S)-2,3,4,5,6-pentahydroxy-5-(2-hydroxypropan-2-yl)-1-methyl-8,14-dioxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-12(16)-en-15-one

Traditional Name

(1S,2S,3R,4R,5S,6R,7S,9S,11S)-2,3,4,5,6-pentahydroxy-5-(2-hydroxypropan-2-yl)-1-methyl-8,14-dioxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-12(16)-en-15-one

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])C4=C(CC[C@]3(C)[C@]3(O)[C@H](O)[C@@H](O)[C@](O)([C@@H](O)[C@]13O2)C(C)(C)O)C(=O)OC4

InChI Identifier

InChI=1S/C20H28O9/c1-16(2,25)18(26)12(21)13(22)20(27)17(3)5-4-8-9(7-28-14(8)23)10(17)6-11-19(20,29-11)15(18)24/h10-13,15,21-22,24-27H,4-7H2,1-3H3/t10-,11-,12+,13+,15+,17-,18-,19+,20+/m0/s1

InChI Key

AKWQMPYEQMQPBY-JWZDBOPLSA-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
Tripterygium wilfordii	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.57	ALOGPS
logP	-2.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.55	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	160.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.89 m³·mol⁻¹	ChemAxon
Polarizability	40.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

C00056193

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

122391447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Triptergulide D (NP0086070)

MOL for NP0086070 (Triptergulide D)

3D MOL for NP0086070 (Triptergulide D)

3D SDF for NP0086070 (Triptergulide D)

3D-SDF for NP0086070 (Triptergulide D)

PDB for NP0086070 (Triptergulide D)

3D PDB for NP0086070 (Triptergulide D)

SMILES for NP0086070 (Triptergulide D)

INCHI for NP0086070 (Triptergulide D)

Structure for NP0086070 (Triptergulide D)

3D Structure for NP0086070 (Triptergulide D)