NP-MRD: Showing NP-Card for chlorajaponilide D (NP0036064)

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Record Information

Version

2.0

Created at

2021-06-20 19:20:17 UTC

Updated at

2021-06-30 00:07:31 UTC

NP-MRD ID

NP0036064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chlorajaponilide D

Provided By

JEOL Database JEOL Logo

Description

chlorajaponilide D is found in Chloranthus japonicus. chlorajaponilide D was first documented in 2011 (Fang, P. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121203D          

 96105  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121203D          

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 22 72  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 29 78  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 48 90  1  1  0  0  0
 50 93  1  1  0  0  0
 49 91  1  0  0  0  0
 49 92  1  0  0  0  0
 52 94  1  0  0  0  0
 52 95  1  0  0  0  0
 52 96  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
 13 61  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C(C4=C(C(=O)O[C@]4(OC([H])([H])[H])C(=O)[C@@]3(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]13[H])C([H])([H])[H])[C@]13OC(=O)C4=C1C([H])([H])[C@@]1([H])[C@](O[H])(C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC4([H])[H])C([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]4([H])[C@]1(C([H])([H])[H])[C@]3([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,47-48H,6-7,9-15H2,1-5H3/b16-8-/t20-,21-,22+,23+,24-,25+,35+,36+,37+,38+,39+,40+/m1/s1

> <INCHI_KEY>
ZXVHWWCHBUYLGD-PDEHOSRFSA-N

> <FORMULA>
C40H42O14

> <MOLECULAR_WEIGHT>
746.762

> <EXACT_MASS>
746.257456032

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.813678376323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5S,7R,8S,10S,16R,28Z,33S,34S,36R,37R)-4,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.9326969619999983

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.056650160764004

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.381628589267198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2800954831250237

> <JCHEM_POLAR_SURFACE_AREA>
198.26

> <JCHEM_REFRACTIVITY>
182.4282

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,7R,8S,10S,16R,28Z,33S,34S,36R,37R)-4,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96105  0  0  0  0  0  0  0  0999 V2000
   -1.6320   -3.8652    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -2.4473    0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.9812    0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6685   -2.4280   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -1.3577   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -1.4213   -3.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.1118   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    1.1984   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.4890   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    0.2614    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.1821    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    0.1395    3.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8344    1.3667    3.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.2086    3.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    1.2118    2.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0850    0.9050    1.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7615    2.2553    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    0.1269    2.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5376    0.1289    2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.9426    1.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2711   -0.8412    0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2190   -0.0633   -0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -2.2335   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -2.1170   -1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -3.2974   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -4.4072   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -3.0535   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -3.4767   -3.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -2.5370   -4.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -2.1296   -4.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.7962   -5.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.1994   -4.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    0.0433   -3.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.5429   -4.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.6479   -3.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    2.5535   -3.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    1.9630   -4.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    3.2551   -2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    3.4485   -2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    2.7014   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    1.5296   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    0.5601   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -0.1014    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4322    1.3338    0.9977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1351    2.5808    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    3.3544    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    4.4300   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.9805    4.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0923   -1.0861    5.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -1.8302    3.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0499   -1.2595    2.4039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4633   -0.6627    2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -2.3267    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -3.4077    1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -4.1387    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -4.3585   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -4.2149    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225    1.1446   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    1.5105   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    1.9691   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    1.4663    4.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.7994    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368    0.4941    4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1261    2.7473    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    2.1332    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    2.9672    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -0.1090    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    0.8647    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -0.1572    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -1.9472    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.1533   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -2.6813   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -2.8861    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -2.8889   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -4.5364   -3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -3.3315   -4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -2.4058   -5.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -2.2273   -3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -2.7766   -5.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    1.7224   -5.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    1.5178   -5.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    3.6253   -4.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.5964   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    3.2076   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    4.5267   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -0.1945   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.0745   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -0.8730    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -1.4667    4.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415   -0.2188    5.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -1.6710    5.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -2.9088    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    0.2278    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -0.3704    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132   -1.3925    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 43 42  1  0
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 44 10  1  0
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 10  9  1  0
  3 53  1  0
  3  9  1  0
 46 45  1  0
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 44 45  1  1
 43 16  1  0
 44 41  1  0
  9  7  2  0
  7  5  1  0
  5  4  1  0
  3  4  1  0
 11 51  1  0
 39 38  1  0
 51 50  1  0
 48 12  1  0
 12 11  1  0
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 48 49  1  0
 38 36  1  0
 16 18  1  0
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 20 21  1  0
 51 52  1  1
 36 35  1  0
 15 14  1  0
 21 43  1  0
 12 14  1  0
 35 34  1  0
  5  6  2  0
 18 20  1  0
  7  8  1  0
 34 32  1  0
 53 54  2  0
 18 19  1  0
 32 33  2  0
  2  1  1  0
 20 19  1  0
 12 13  1  1
 32 31  1  0
 15 64  1  1
 16 15  1  0
 27 28  1  0
 50 49  1  0
  3  2  1  1
 42 87  1  0
 42 88  1  0
 20 71  1  1
 18 68  1  1
 19 69  1  0
 19 70  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 22 72  1  0
 39 85  1  0
 39 86  1  0
 35 83  1  0
 35 84  1  0
 34 81  1  0
 34 82  1  0
 30 79  1  0
 30 80  1  0
 29 78  1  0
 23 73  1  0
 23 74  1  0
 48 90  1  1
 50 93  1  1
 49 91  1  0
 49 92  1  0
 52 94  1  0
 52 95  1  0
 52 96  1  0
 14 62  1  0
 14 63  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 13 61  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.632  -3.865   0.254  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.723  -2.447   0.151  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.068  -1.981   0.046  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.668  -2.428  -1.159  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.986  -1.358  -1.927  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.512  -1.421  -3.023  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.613  -0.112  -1.243  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.016   1.198  -1.798  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.030  -0.489  -0.106  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.529   0.261   1.026  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.991  -0.182   2.209  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.329   0.140   3.520  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.834   1.367   3.998  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.820   0.209   3.296  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.372   1.212   2.194  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.085   0.905   1.651  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.762   2.255   1.291  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.031   0.127   2.579  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.538   0.129   2.435  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.726  -0.943   1.764  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.271  -0.841   0.311  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.219  -0.063  -0.412  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.142  -2.233  -0.339  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.550  -2.117  -1.643  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.206  -3.297  -2.209  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.351  -4.407  -1.723  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.538  -3.054  -3.508  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.897  -3.477  -3.555  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.188  -2.537  -4.567  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.627  -2.130  -4.652  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.688  -0.796  -5.177  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.764   0.199  -4.257  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.841   0.043  -3.046  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.777   1.543  -4.941  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.370   2.648  -3.972  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.906   2.554  -3.611  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.062   1.963  -4.270  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.668   3.255  -2.471  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.708   3.449  -2.116  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.094   2.701  -0.888  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.759   1.530  -0.332  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.298   0.560  -0.774  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.917  -0.101   0.455  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.432   1.334   0.998  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.135   2.581   1.167  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.001   3.354   0.064  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.544   4.430  -0.111  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.718  -0.981   4.463  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.092  -1.086   5.071  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.770  -1.830   3.795  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.050  -1.260   2.404  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.463  -0.663   2.322  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.945  -2.327   1.295  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.538  -3.408   1.395  0.00  0.00           O+0
HETATM   55  H   UNK     0      -0.575  -4.139   0.241  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.125  -4.359  -0.589  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.050  -4.215   1.201  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.022   1.145  -2.227  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.329   1.510  -2.589  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.051   1.969  -1.026  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.537   1.466   4.917  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.461  -0.799   3.047  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.337   0.494   4.240  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.335   2.188   2.702  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.126   2.747   2.201  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.617   2.133   0.622  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.087   2.967   0.811  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.661  -0.109   3.564  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.035   0.865   1.815  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.129  -0.157   3.299  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.758  -1.947   2.163  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.011  -0.153  -1.369  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.136  -2.681  -0.455  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.527  -2.886   0.292  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.484  -2.889  -2.844  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.998  -4.536  -3.299  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.335  -3.332  -4.548  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.633  -2.406  -5.495  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.180  -2.227  -3.712  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.132  -2.777  -5.377  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.794   1.722  -5.304  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.098   1.518  -5.801  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.532   3.625  -4.439  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.971   2.596  -3.057  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.396   3.208  -2.934  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.804   4.527  -1.946  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.149  -0.195  -1.429  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.073   1.075  -1.341  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.211  -0.873   0.797  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.894  -1.467   4.966  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.742  -0.219   5.041  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.202  -1.671   5.979  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.689  -2.909   3.840  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.574   0.228   2.951  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.722  -0.370   1.298  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.213  -1.393   2.650  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3   53    9    4    2                                             
CONECT    4    5    3                                                       
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    9    5    8                                                  
CONECT    8    7   58   59   60                                             
CONECT    9   10    3    7                                                  
CONECT   10   44   11    9                                                  
CONECT   11   10   51   12                                                  
CONECT   12   48   11   14   13                                             
CONECT   13   12   61                                                       
CONECT   14   15   12   62   63                                             
CONECT   15   44   14   64   16                                             
CONECT   16   17   43   18   15                                             
CONECT   17   16   65   66   67                                             
CONECT   18   16   20   19   68                                             
CONECT   19   18   20   69   70                                             
CONECT   20   21   18   19   71                                             
CONECT   21   23   22   20   43                                             
CONECT   22   21   72                                                       
CONECT   23   24   21   73   74                                             
CONECT   24   25   23                                                       
CONECT   25   27   24   26                                                  
CONECT   26   25                                                            
CONECT   27   29   25   28                                                  
CONECT   28   27   75   76   77                                             
CONECT   29   30   27   78                                                  
CONECT   30   31   29   79   80                                             
CONECT   31   30   32                                                       
CONECT   32   34   33   31                                                  
CONECT   33   32                                                            
CONECT   34   35   32   81   82                                             
CONECT   35   36   34   83   84                                             
CONECT   36   38   37   35                                                  
CONECT   37   36                                                            
CONECT   38   39   36                                                       
CONECT   39   40   38   85   86                                             
CONECT   40   41   46   39                                                  
CONECT   41   42   40   44                                                  
CONECT   42   43   41   87   88                                             
CONECT   43   42   89   16   21                                             
CONECT   44   15   10   45   41                                             
CONECT   45   46   44                                                       
CONECT   46   47   40   45                                                  
CONECT   47   46                                                            
CONECT   48   12   50   49   90                                             
CONECT   49   48   50   91   92                                             
CONECT   50   51   48   49   93                                             
CONECT   51   53   11   50   52                                             
CONECT   52   51   94   95   96                                             
CONECT   53   51    3   54                                                  
CONECT   54   53                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   49                                                            
CONECT   93   50                                                            
CONECT   94   52                                                            
CONECT   95   52                                                            
CONECT   96   52                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  210    0
END

RDKit          3D

96105  0  0  0  0  0  0  0  0999 V2000
   -1.6320   -3.8652    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -2.4473    0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.9812    0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6685   -2.4280   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -1.3577   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -1.4213   -3.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.1118   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    1.1984   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.4890   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    0.2614    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.1821    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    0.1395    3.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8344    1.3667    3.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.2086    3.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    1.2118    2.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0850    0.9050    1.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7615    2.2553    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    0.1269    2.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5376    0.1289    2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.9426    1.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2711   -0.8412    0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2190   -0.0633   -0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -2.2335   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -2.1170   -1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -3.2974   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -4.4072   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -3.0535   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -3.4767   -3.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -2.5370   -4.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -2.1296   -4.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.7962   -5.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.1994   -4.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    0.0433   -3.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.5429   -4.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.6479   -3.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    2.5535   -3.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    1.9630   -4.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    3.2551   -2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    3.4485   -2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    2.7014   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    1.5296   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    0.5601   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -0.1014    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4322    1.3338    0.9977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1351    2.5808    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    3.3544    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    4.4300   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.9805    4.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0923   -1.0861    5.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -1.8302    3.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0499   -1.2595    2.4039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4633   -0.6627    2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -2.3267    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -3.4077    1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -4.1387    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -4.3585   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -4.2149    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225    1.1446   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    1.5105   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    1.9691   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    1.4663    4.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.7994    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368    0.4941    4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    2.1877    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    2.7473    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    2.1332    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    2.9672    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -0.1090    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    0.8647    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -0.1572    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -1.9472    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -0.1533   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -2.6813   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -2.8861    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -2.8889   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -4.5364   -3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -3.3315   -4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -2.4058   -5.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -2.2273   -3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -2.7766   -5.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    1.7224   -5.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    1.5178   -5.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    3.6253   -4.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.5964   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    3.2076   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    4.5267   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -0.1945   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.0745   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -0.8730    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -1.4667    4.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415   -0.2188    5.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -1.6710    5.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -2.9088    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    0.2278    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -0.3704    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132   -1.3925    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 43 42  1  0
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 42 41  1  0
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 23 21  1  0
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 11 10  2  0
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  3 53  1  0
  3  9  1  0
 46 45  1  0
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 44 45  1  1
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  9  7  2  0
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  3  4  1  0
 11 51  1  0
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  7  8  1  0
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  2  1  1  0
 20 19  1  0
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 28 76  1  0
 28 77  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₄

Average Mass

746.7620 Da

Monoisotopic Mass

746.25746 Da

IUPAC Name

(1S,2S,4S,5S,7R,8S,10S,16R,28Z,33S,34S,36R,37R)-4,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C3=C(C4=C(C(=O)O[C@]4(OC([H])([H])[H])C(=O)[C@@]3(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]13[H])C([H])([H])[H])[C@]13OC(=O)C4=C1C([H])([H])[C@@]1([H])[C@](O[H])(C([H])([H])OC(=O)\C(=C([H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC4([H])[H])C([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]4([H])[C@]1(C([H])([H])[H])[C@]3([H])C2([H])[H]

InChI Identifier

InChI=1S/C40H42O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,47-48H,6-7,9-15H2,1-5H3/b16-8-/t20-,21-,22+,23+,24-,25+,35+,36+,37+,38+,39+,40+/m1/s1

InChI Key

ZXVHWWCHBUYLGD-PDEHOSRFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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 japonicus	JEOL database	Fang, P. -L., et al, J. Nat. Prod. 74, 1408 (2011)

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	2.07	ALOGPS
logP	1.93	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	182.43 m³·mol⁻¹	ChemAxon
Polarizability	72.81 Å³	ChemAxon
Number of Rings	10	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

Fang, P. -L., et al. (2011). Fang, P. -L., et al, J. Nat. Prod. 74, 1408 (2011). J. Nat. Prod..

Showing NP-Card for chlorajaponilide D (NP0036064)

MOL for NP0036064 (chlorajaponilide D)

3D MOL for NP0036064 (chlorajaponilide D)

3D SDF for NP0036064 (chlorajaponilide D)

3D-SDF for NP0036064 (chlorajaponilide D)

PDB for NP0036064 (chlorajaponilide D)

3D PDB for NP0036064 (chlorajaponilide D)

SMILES for NP0036064 (chlorajaponilide D)

INCHI for NP0036064 (chlorajaponilide D)

Structure for NP0036064 (chlorajaponilide D)

3D Structure for NP0036064 (chlorajaponilide D)