NP-MRD: Showing NP-Card for chloramultiol G (NP0042079)

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Record Information

Version

2.0

Created at

2021-06-20 23:49:46 UTC

Updated at

2021-06-30 00:16:58 UTC

NP-MRD ID

NP0042079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chloramultiol G

Provided By

JEOL Database JEOL Logo

Description

chloramultiol G is found in Chloranthus multistachys. chloramultiol G was first documented in 2013 (Liu, H.-Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101493D          

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M  END
> <DATABASE_ID>
NP0042079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])C3=C4C([H])([H])[C@@]1([H])[C@](C([H])([H])[H])([C@]1([H])C([H])([H])[C@]21[H])[C@]1([H])C([H])=C2C(=C(C5=C(C(=O)OC5=O)C([H])([H])[H])[C@]41OC3=O)[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]21[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H40O14/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-32(16)43)26-11-19-18-10-21(18)38(4,36(47)49-5)30(19)31(40(22,26)54-34(20)45)29-17(2)33(44)53-35(29)46/h8,11,18,21,23-26,48H,6-7,9-10,12-15H2,1-5H3/b16-8-/t18-,21-,23-,24+,25+,26+,37+,38+,39+,40+/m1/s1

> <INCHI_KEY>
BWPMIECKYFNUHB-UYMNIVCSSA-N

> <FORMULA>
C40H40O14

> <MOLECULAR_WEIGHT>
744.746

> <EXACT_MASS>
744.241805968

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.95656593857771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,13Z,18S,19S,21R,22S,23S,26S,28R,29S,34S)-18-hydroxy-14,22,29-trimethyl-31-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)-3,7,10,15-tetraoxo-2,6,11,16-tetraoxaoctacyclo[16.13.3.0^{1,23}.0^{4,32}.0^{19,21}.0^{22,34}.0^{25,30}.0^{26,28}]tetratriaconta-4(32),13,24,30-tetraene-29-carboxylate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.0813130336666656

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.538072676373602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4382470113541865

> <JCHEM_POLAR_SURFACE_AREA>
195.1

> <JCHEM_REFRACTIVITY>
183.79460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,13Z,18S,19S,21R,22S,23S,26S,28R,29S,34S)-18-hydroxy-14,22,29-trimethyl-31-(4-methyl-2,5-dioxofuran-3-yl)-3,7,10,15-tetraoxo-2,6,11,16-tetraoxaoctacyclo[16.13.3.0^{1,23}.0^{4,32}.0^{19,21}.0^{22,34}.0^{25,30}.0^{26,28}]tetratriaconta-4(32),13,24,30-tetraene-29-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94102  0  0  0  0  0  0  0  0999 V2000
   -0.5763   -5.2448    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -4.7019    0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -4.3437    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -4.5011    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -3.6544   -1.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6250   -3.6935   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -2.2271   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.1384   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -1.1637    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.8277   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.3682   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -0.9815    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -0.7243    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -1.4256    1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.5709    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -1.9474    2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.2021   -0.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0084    0.8221   -1.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.9607   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    2.6495   -2.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    2.2235    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.2330    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    1.1044    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.0775    2.0588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4851    0.5372    3.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8273    0.9941    3.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    1.0057    4.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    0.5046    4.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.4814    5.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.0030    6.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -0.9390    5.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.4313    5.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -0.1145    5.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.3716    5.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.9168    4.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    3.1974    5.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    3.8630    6.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    3.6710    4.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    3.2121    2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    3.7611    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    4.7411    2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    3.0112    1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    3.4297    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -0.9672    3.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6785   -1.7347    2.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -1.2444    1.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6678    0.0921    0.9996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1434    0.5011    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.0707   -0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3967   -1.1213   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -2.1640   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -3.4102   -2.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1955   -3.8347   -3.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -4.3452   -2.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1299   -4.5144    2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -5.4769    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -6.1700    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -4.7123   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -3.0460   -2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -3.3892   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    0.6627   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.0019   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -0.4103   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    1.9309    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.1916    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    2.0937    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    0.4301    4.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    0.7854    5.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    2.1005    4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -2.7308    5.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -2.8601    4.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -2.8778    6.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.5670    5.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.8403    5.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    1.5720    6.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    4.7666    4.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    3.3035    4.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    2.1177    2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    3.5665    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    4.2017   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    3.8494    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -1.5141    3.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -1.2787    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -2.8017    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -1.9693    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -0.2572    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.4513    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.6366    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.9530   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.1310   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -3.8116   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -4.5315   -4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852   -3.1007   -3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -5.3901   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 47 46  1  0
  5  6  1  0
 44 25  1  0
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 17 22  1  0
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 46 44  1  0
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 38 36  1  0
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 10 12  1  0
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 27 28  1  0
 12 14  1  0
 29 30  2  0
 14 15  1  0
 25 26  1  1
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 47 48  1  6
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  5  3  1  1
  3  2  1  0
  8  7  2  0
  3  4  2  0
 12 13  2  0
  2  1  1  0
 31 32  1  0
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 32 72  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.576  -5.245   2.038  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.687  -4.702   0.722  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.504  -4.344   0.162  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.597  -4.501   0.697  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.307  -3.654  -1.203  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.625  -3.693  -1.996  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.223  -2.227  -0.946  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.350  -1.138  -0.380  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.667  -1.164   0.222  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.849  -0.828  -0.293  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.240  -0.368  -1.647  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.843  -0.982   0.767  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.028  -0.724   0.669  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.218  -1.426   1.874  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.906  -1.571   1.613  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.054  -1.947   2.398  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.408   0.202  -0.418  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.008   0.822  -1.662  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.707   1.961  -1.415  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.252   2.650  -2.256  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.690   2.224   0.021  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.012   1.233   0.575  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.475   1.104   1.975  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.009   1.077   2.059  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.485   0.537   3.458  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.827   0.994   3.679  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.685   1.006   4.699  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.343   0.505   4.782  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.134  -0.481   5.690  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.982  -1.003   6.396  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.276  -0.939   5.647  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.424  -2.431   5.584  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.340  -0.115   5.712  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.366   1.372   5.904  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.222   1.917   4.893  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.614   3.197   5.135  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.263   3.863   6.101  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.625   3.671   4.117  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.328   3.212   2.695  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.013   3.761   2.202  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.446   4.741   2.659  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.564   3.011   1.162  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.307   3.430   0.611  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.503  -0.967   3.243  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.679  -1.735   2.697  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.605  -1.244   1.758  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.668   0.092   1.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.143   0.501   0.718  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.958   0.071  -0.422  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.397  -1.121  -1.257  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.588  -2.164  -1.492  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.943  -3.410  -2.181  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.196  -3.835  -3.410  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.772  -4.345  -2.049  0.00  0.00           C+0
HETATM   55  H   UNK     0      -0.130  -4.514   2.720  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.584  -5.477   2.394  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.008  -6.170   2.022  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.833  -4.712  -2.345  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.587  -3.046  -2.879  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.488  -3.389  -1.398  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.606   0.663  -1.611  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.037  -1.002  -2.050  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.405  -0.410  -2.351  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.092   1.931   2.584  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.052   0.192   2.391  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.390   2.094   1.890  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.207   0.430   4.377  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.250   0.785   5.615  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.613   2.100   4.678  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.445  -2.731   5.325  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.755  -2.860   4.831  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.176  -2.878   6.552  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.331  -0.567   5.688  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.382   1.840   5.832  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.783   1.572   6.899  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.649   4.767   4.155  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.608   3.304   4.430  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.301   2.118   2.645  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.114   3.567   2.020  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.493   4.202  -0.142  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.644   3.849   1.377  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.745  -1.514   3.788  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.659  -1.279   2.694  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.717  -2.802   2.897  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.907  -1.969   1.363  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.659  -0.257   0.119  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.186   1.451   0.173  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.750   0.637   1.613  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.321   0.953  -0.973  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.412  -1.131  -1.644  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.933  -3.812  -2.001  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.687  -4.532  -4.081  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.585  -3.101  -3.924  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.937  -5.390  -1.823  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    7   54    3                                             
CONECT    6    5   58   59   60                                             
CONECT    7    5   51    8                                                  
CONECT    8    9   17    7                                                  
CONECT    9    8   10   15                                                  
CONECT   10   11    9   12                                                  
CONECT   11   10   61   62   63                                             
CONECT   12   10   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   16   14    9                                                  
CONECT   16   15                                                            
CONECT   17   22   18   49    8                                             
CONECT   18   19   17                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   43                                                  
CONECT   22   17   21   23                                                  
CONECT   23   24   22   64   65                                             
CONECT   24   25   23   47   66                                             
CONECT   25   44   24   27   26                                             
CONECT   26   25   67                                                       
CONECT   27   25   28   68   69                                             
CONECT   28   29   27                                                       
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   33   29   32                                                  
CONECT   32   31   70   71   72                                             
CONECT   33   34   31   73                                                  
CONECT   34   35   33   74   75                                             
CONECT   35   36   34                                                       
CONECT   36   38   37   35                                                  
CONECT   37   36                                                            
CONECT   38   39   36   76   77                                             
CONECT   39   40   38   78   79                                             
CONECT   40   42   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43   40                                                       
CONECT   43   21   42   80   81                                             
CONECT   44   25   46   45   82                                             
CONECT   45   46   44   83   84                                             
CONECT   46   47   44   45   85                                             
CONECT   47   46   49   24   48                                             
CONECT   48   47   86   87   88                                             
CONECT   49   17   50   47   89                                             
CONECT   50   51   49   90                                                  
CONECT   51   50   52    7                                                  
CONECT   52   54   53   51   91                                             
CONECT   53   54   52   92   93                                             
CONECT   54    5   52   53   94                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   43                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
CONECT   86   48                                                            
CONECT   87   48                                                            
CONECT   88   48                                                            
CONECT   89   49                                                            
CONECT   90   50                                                            
CONECT   91   52                                                            
CONECT   92   53                                                            
CONECT   93   53                                                            
CONECT   94   54                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  204    0
END

RDKit          3D

94102  0  0  0  0  0  0  0  0999 V2000
   -0.5763   -5.2448    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -4.7019    0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -4.3437    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -4.5011    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -3.6544   -1.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6250   -3.6935   -1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -2.2271   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.1384   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -1.1637    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.8277   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.3682   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -0.9815    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -0.7243    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -1.4256    1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.5709    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -1.9474    2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0090    1.0775    2.0588 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4242   -2.4313    5.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6135    3.1974    5.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0133    3.7611    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    4.7411    2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9580    0.0707   -0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
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 43 80  1  0
 43 81  1  0
 39 78  1  0
 39 79  1  0
 38 76  1  0
 38 77  1  0
 34 74  1  0
 34 75  1  0
 33 73  1  0
 27 68  1  0
 27 69  1  0
 26 67  1  0
 48 86  1  0
 48 87  1  0
 48 88  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₀O₁₄

Average Mass

744.7460 Da

Monoisotopic Mass

744.24181 Da

IUPAC Name

methyl (1R,13Z,18S,19S,21R,22S,23S,26S,28R,29S,34S)-18-hydroxy-14,22,29-trimethyl-31-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)-3,7,10,15-tetraoxo-2,6,11,16-tetraoxaoctacyclo[16.13.3.0^{1,23}.0^{4,32}.0^{19,21}.0^{22,34}.0^{25,30}.0^{26,28}]tetratriaconta-4(32),13,24,30-tetraene-29-carboxylate

Traditional Name

methyl (1R,13Z,18S,19S,21R,22S,23S,26S,28R,29S,34S)-18-hydroxy-14,22,29-trimethyl-31-(4-methyl-2,5-dioxofuran-3-yl)-3,7,10,15-tetraoxo-2,6,11,16-tetraoxaoctacyclo[16.13.3.0^{1,23}.0^{4,32}.0^{19,21}.0^{22,34}.0^{25,30}.0^{26,28}]tetratriaconta-4(32),13,24,30-tetraene-29-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])C3=C4C([H])([H])[C@@]1([H])[C@](C([H])([H])[H])([C@]1([H])C([H])([H])[C@]21[H])[C@]1([H])C([H])=C2C(=C(C5=C(C(=O)OC5=O)C([H])([H])[H])[C@]41OC3=O)[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]21[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H40O14/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-32(16)43)26-11-19-18-10-21(18)38(4,36(47)49-5)30(19)31(40(22,26)54-34(20)45)29-17(2)33(44)53-35(29)46/h8,11,18,21,23-26,48H,6-7,9-10,12-15H2,1-5H3/b16-8-/t18-,21-,23-,24+,25+,26+,37+,38+,39+,40+/m1/s1

InChI Key

BWPMIECKYFNUHB-UYMNIVCSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chloranthus multistachys	JEOL database	Liu, H.-Y., et al, Phytochemistry 88, 112 (2013)

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	2.52	ALOGPS
logP	2.08	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	195.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	183.79 m³·mol⁻¹	ChemAxon
Polarizability	71.96 Å³	ChemAxon
Number of Rings	9	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

Not Available

References

General References

Liu, H.-Y., et al. (2013). Liu, H.-Y., et al, Phytochemistry 88, 112 (2013) . Phytochem..

Showing NP-Card for chloramultiol G (NP0042079)

MOL for NP0042079 (chloramultiol G)

3D MOL for NP0042079 (chloramultiol G)

3D SDF for NP0042079 (chloramultiol G)

3D-SDF for NP0042079 (chloramultiol G)

PDB for NP0042079 (chloramultiol G)

3D PDB for NP0042079 (chloramultiol G)

SMILES for NP0042079 (chloramultiol G)

INCHI for NP0042079 (chloramultiol G)

Structure for NP0042079 (chloramultiol G)

3D Structure for NP0042079 (chloramultiol G)