NP-MRD: Showing NP-Card for chlorajaponilide B (NP0036062)

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Record Information

Version

2.0

Created at

2021-06-20 19:20:12 UTC

Updated at

2021-06-30 00:07:31 UTC

NP-MRD ID

NP0036062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chlorajaponilide B

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121203D          

 93102  0  0  0  0            999 V2000
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   -1.7810    0.6591    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.6599   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121203D          

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M  END
> <DATABASE_ID>
NP0036062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12OC(=O)C(=C1[C@@]1([H])[C@]3(O[H])C(=C([H])[C@]4([H])[C@]11OC(=O)C5=C1C([H])([H])[C@@]1([H])[C@](O[H])(C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC5([H])[H])[C@@]5([H])C([H])([H])[C@@]5([H])[C@]41C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])[C@@]3(C2=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H40O14/c1-15-7-28(42)51-14-36(46)23-9-22(23)34(3)24(36)10-20-18(13-50-27(41)6-5-26(40)49-12-15)32(44)52-37(20)25(34)11-21-17-8-19(17)35(4)33(45)39(48)29(16(2)31(43)53-39)30(37)38(21,35)47/h7,11,17,19,22-25,30,46-48H,5-6,8-10,12-14H2,1-4H3/b15-7-/t17-,19+,22+,23-,24+,25-,30+,34-,35+,36-,37-,38+,39-/m0/s1

> <INCHI_KEY>
CFZSYGYUFBAGCH-ZRXORMQXSA-N

> <FORMULA>
C39H40O14

> <MOLECULAR_WEIGHT>
732.735

> <EXACT_MASS>
732.241805968

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.46665876587042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7R,8S,10S,15S,16S,28Z,33S,34S,36R,37R,40S)-10,33,40-trihydroxy-1,8,13,28-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-3,13,19(39),28-tetraene-9,12,18,22,25,30-hexone

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.2225957923333335

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.099340547915414

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.55324889344513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4382262403802475

> <JCHEM_POLAR_SURFACE_AREA>
209.26

> <JCHEM_REFRACTIVITY>
177.76970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,8S,10S,15S,16S,28Z,33S,34S,36R,37R,40S)-10,33,40-trihydroxy-1,8,13,28-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-3,13,19(39),28-tetraene-9,12,18,22,25,30-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93102  0  0  0  0  0  0  0  0999 V2000
   -1.8268   -0.3987    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.6591    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.6599   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.4969   -1.3612 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6454   -0.9393   -1.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6210   -2.3412   -1.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -3.1413   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -4.3549   -0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.3132    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -1.0382    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    0.1884    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.2613   -0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7856    2.5416    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9161    2.2116    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.6123    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    3.3159    2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    3.7366    3.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    4.1320    2.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    3.8377    4.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    3.2067    5.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    3.5196    6.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    2.1510    4.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.8885    5.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2364    4.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    0.6493    3.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -1.0721    5.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -1.8343    5.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -2.7805    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -3.9769    4.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -2.1449    2.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -3.0259    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    3.0653   -1.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5310    2.6216   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    1.9434   -2.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7235    0.6713   -1.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9507   -0.2244   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.2386   -2.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0197    0.3618   -3.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.2853   -3.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    0.9219   -4.8956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9144    0.1395   -5.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    0.9601   -4.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6328    0.4030   -3.1657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8877   -0.4809   -3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728    1.5972   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    2.2979   -2.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    1.9367   -1.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6632    2.5644   -1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    2.7471   -0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    2.0109    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    2.4069    2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -0.3933   -2.8522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4584   -1.7389   -3.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -0.1804    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.4685    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -1.3835    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -1.3587   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    0.5692    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.0662    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    1.6336   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    2.9945    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    3.7512    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    4.5912    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    4.5368    5.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    2.6293    7.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    3.8655    6.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    4.3038    6.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    2.4199    4.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    2.0221    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -1.6630    5.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.8331    6.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.4523    6.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -1.1897    4.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -3.4934    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -3.8046    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    4.0160   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795    2.1212   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    3.2807   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    2.1696   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.2124   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.2167   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -0.3790   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -1.0461   -2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.8308   -4.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    1.8120   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.9422   -5.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    0.5047   -6.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    1.8396   -4.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -1.2921   -3.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -0.9214   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    0.0968   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    3.3659   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -2.1751   -3.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 37  1  0
 23 22  1  0
 12 11  1  0
 22 20  1  0
 11 10  1  0
 20 19  2  0
  5 37  1  0
 19 17  1  0
  7  8  2  0
 17 16  1  0
 10  9  2  0
 16 15  1  0
  9  7  1  0
 20 21  1  0
 35 36  1  1
 17 18  2  0
 15 13  1  0
  9 31  1  0
 13 14  1  1
  5  4  1  0
  7  6  1  0
 43 45  1  0
 52  4  1  0
  4  3  1  0
 47 45  1  0
 47  3  1  0
 12 60  1  6
  5  6  1  6
 12 35  1  0
  5 10  1  0
 31 30  1  0
  3  2  2  0
  2 50  1  0
 50 49  1  0
 47 49  1  0
 52 43  1  0
 30 28  1  0
 43 42  1  0
 40 39  1  0
 39 52  1  0
 42 40  1  0
 40 41  1  0
 35 34  1  0
 28 29  2  0
 32 13  1  0
 28 27  1  0
  4 57  1  1
 13 12  1  0
 43 44  1  6
 27 26  1  0
 52 53  1  6
 34 32  1  0
 37 38  1  0
 26 24  1  0
 39 38  2  0
 34 33  1  0
 50 51  2  0
 24 25  2  0
  2  1  1  0
 32 33  1  0
 45 46  2  0
 24 23  1  0
 42 41  1  0
 47 48  1  6
 11 58  1  0
 11 59  1  0
 37 83  1  6
 32 76  1  6
 34 79  1  6
 33 77  1  0
 33 78  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 14 61  1  0
 31 74  1  0
 31 75  1  0
 27 72  1  0
 27 73  1  0
 26 70  1  0
 26 71  1  0
 22 68  1  0
 22 69  1  0
 19 64  1  0
 15 62  1  0
 15 63  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 40 85  1  6
 42 88  1  6
 41 86  1  0
 41 87  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 53 93  1  0
 38 84  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 48 92  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      -1.827  -0.399   1.771  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.781   0.659   0.734  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.387   0.660  -0.544  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.880  -0.497  -1.361  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.645  -0.939  -1.246  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.621  -2.341  -1.644  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.864  -3.141  -0.576  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.790  -4.355  -0.582  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.269  -2.313   0.565  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.171  -1.038   0.167  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.717   0.188   0.859  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.010   1.261  -0.187  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.786   2.542   0.218  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.916   2.212   1.011  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.885   3.612   0.890  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.483   3.316   2.235  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.354   3.737   3.181  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.493   4.132   2.960  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.751   3.838   4.530  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.693   3.207   5.080  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.293   3.520   6.500  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.158   2.151   4.419  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.027   0.889   5.082  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.178   0.236   4.761  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.034   0.649   3.994  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.245  -1.072   5.504  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.521  -1.834   5.173  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.330  -2.781   4.017  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.582  -3.977   4.086  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.875  -2.145   2.902  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.742  -3.026   1.783  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.260   3.065  -1.137  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.531   2.622  -1.803  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.222   1.943  -2.147  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.724   0.671  -1.447  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.951  -0.224  -1.109  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.679  -0.239  -2.230  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.020   0.362  -3.451  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.285   0.285  -3.744  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.951   0.922  -4.896  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.914   0.140  -5.742  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.423   0.960  -4.581  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.633   0.403  -3.166  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.888  -0.481  -3.117  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.873   1.597  -2.215  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.887   2.298  -2.313  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.771   1.937  -1.189  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.663   2.564  -1.779  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.233   2.747  -0.127  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.282   2.011   1.009  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.659   2.407   2.096  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.307  -0.393  -2.852  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.458  -1.739  -3.342  0.00  0.00           O+0
HETATM   54  H   UNK     0      -1.125  -0.180   2.580  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.832  -0.469   2.200  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.581  -1.383   1.365  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.454  -1.359  -0.979  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.990   0.569   1.579  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.630  -0.066   1.409  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.048   1.634  -0.536  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.151   2.994   1.550  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.965   3.751   0.310  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.385   4.591   0.868  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.317   4.537   5.143  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.384   2.629   7.131  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.746   3.865   6.533  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.914   4.304   6.945  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.214   2.420   4.530  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.003   2.022   3.349  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.354  -1.663   5.266  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.241  -0.833   6.574  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.785  -2.452   6.040  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.381  -1.190   4.968  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.711  -3.493   1.566  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.015  -3.805   2.045  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.833   4.016  -1.431  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.279   2.121  -1.202  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.967   3.281  -2.547  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.795   2.170  -3.110  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.597   0.212  -0.344  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.668  -1.217  -0.747  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.564  -0.379  -2.006  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.280  -1.046  -2.680  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.669   0.831  -4.187  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.493   1.812  -5.312  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.932  -0.942  -5.678  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.115   0.505  -6.744  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.010   1.840  -4.817  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.850  -1.292  -3.852  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.018  -0.921  -2.122  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.792   0.097  -3.342  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.024   3.366  -2.200  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.585  -2.175  -3.311  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3   50    1                                                  
CONECT    3    4   47    2                                                  
CONECT    4    5   52    3   57                                             
CONECT    5   37    4    6   10                                             
CONECT    6    7    5                                                       
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9   10    7   31                                                  
CONECT   10   11    9    5                                                  
CONECT   11   12   10   58   59                                             
CONECT   12   11   60   35   13                                             
CONECT   13   15   14   32   12                                             
CONECT   14   13   61                                                       
CONECT   15   16   13   62   63                                             
CONECT   16   17   15                                                       
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17   64                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   65   66   67                                             
CONECT   22   23   20   68   69                                             
CONECT   23   22   24                                                       
CONECT   24   26   25   23                                                  
CONECT   25   24                                                            
CONECT   26   27   24   70   71                                             
CONECT   27   28   26   72   73                                             
CONECT   28   30   29   27                                                  
CONECT   29   28                                                            
CONECT   30   31   28                                                       
CONECT   31    9   30   74   75                                             
CONECT   32   13   34   33   76                                             
CONECT   33   34   32   77   78                                             
CONECT   34   35   32   33   79                                             
CONECT   35   37   36   12   34                                             
CONECT   36   35   80   81   82                                             
CONECT   37   35    5   38   83                                             
CONECT   38   37   39   84                                                  
CONECT   39   40   52   38                                                  
CONECT   40   39   42   41   85                                             
CONECT   41   40   42   86   87                                             
CONECT   42   43   40   41   88                                             
CONECT   43   45   52   42   44                                             
CONECT   44   43   89   90   91                                             
CONECT   45   43   47   46                                                  
CONECT   46   45                                                            
CONECT   47   45    3   49   48                                             
CONECT   48   47   92                                                       
CONECT   49   50   47                                                       
CONECT   50    2   49   51                                                  
CONECT   51   50                                                            
CONECT   52    4   43   39   53                                             
CONECT   53   52   93                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   44                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   48                                                            
CONECT   93   53                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  204    0
END

RDKit          3D

93102  0  0  0  0  0  0  0  0999 V2000
   -1.8268   -0.3987    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.6591    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.6599   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.4969   -1.3612 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6454   -0.9393   -1.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6210   -2.3412   -1.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -3.1413   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -4.3549   -0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.3132    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -1.0382    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    0.1884    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.2613   -0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7856    2.5416    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9161    2.2116    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.6123    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    3.3159    2.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    3.7366    3.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    4.1320    2.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    3.8377    4.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    3.2067    5.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    3.5196    6.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    2.1510    4.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.8885    5.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2364    4.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    0.6493    3.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5206   -1.8343    5.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -2.7805    4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2598    3.0653   -1.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5310    2.6216   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    1.9434   -2.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7235    0.6713   -1.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9507   -0.2244   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8877   -0.4809   -3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 91  1  0
 53 93  1  0
 38 84  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 48 92  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₀O₁₄

Average Mass

732.7350 Da

Monoisotopic Mass

732.24181 Da

IUPAC Name

(1S,2S,5S,7R,8S,10S,15S,16S,28Z,33S,34S,36R,37R,40S)-10,33,40-trihydroxy-1,8,13,28-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-3,13,19(39),28-tetraene-9,12,18,22,25,30-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12OC(=O)C(=C1[C@@]1([H])[C@]3(O[H])C(=C([H])[C@]4([H])[C@]11OC(=O)C5=C1C([H])([H])[C@@]1([H])[C@](O[H])(C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC5([H])[H])[C@@]5([H])C([H])([H])[C@@]5([H])[C@]41C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])[C@@]3(C2=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H40O14/c1-15-7-28(42)51-14-36(46)23-9-22(23)34(3)24(36)10-20-18(13-50-27(41)6-5-26(40)49-12-15)32(44)52-37(20)25(34)11-21-17-8-19(17)35(4)33(45)39(48)29(16(2)31(43)53-39)30(37)38(21,35)47/h7,11,17,19,22-25,30,46-48H,5-6,8-10,12-14H2,1-4H3/b15-7-/t17-,19+,22+,23-,24+,25-,30+,34-,35+,36-,37-,38+,39-/m0/s1

InChI Key

CFZSYGYUFBAGCH-ZRXORMQXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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	1.21	ALOGPS
logP	1.22	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	209.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	177.77 m³·mol⁻¹	ChemAxon
Polarizability	71.47 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58145278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 B (NP0036062)

MOL for NP0036062 (chlorajaponilide B)

3D MOL for NP0036062 (chlorajaponilide B)

3D SDF for NP0036062 (chlorajaponilide B)

3D-SDF for NP0036062 (chlorajaponilide B)

PDB for NP0036062 (chlorajaponilide B)

3D PDB for NP0036062 (chlorajaponilide B)

SMILES for NP0036062 (chlorajaponilide B)

INCHI for NP0036062 (chlorajaponilide B)

Structure for NP0036062 (chlorajaponilide B)

3D Structure for NP0036062 (chlorajaponilide B)