NP-MRD: Showing NP-Card for kadcoccilactone J (NP0033918)

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Record Information

Version

2.0

Created at

2021-06-20 17:47:57 UTC

Updated at

2021-06-30 00:03:58 UTC

NP-MRD ID

NP0033918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadcoccilactone J

Provided By

JEOL Database JEOL Logo

Description

kadcoccilactone J is found in Kadsura coccinea. kadcoccilactone J was first documented in 2008 (Gao, X. -M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119473D          

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M  END

     RDKit          3D

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 37 38  2  0
 14 15  1  6
  2  1  1  0
  5  4  1  0
  7 29  1  0
 34 35  1  0
 29 30  1  6
 24 61  1  6
  8  9  1  0
  8 45  1  1
 10 47  1  0
 10 48  1  0
 26 64  1  1
 13 50  1  0
 13 51  1  0
 25 62  1  0
 25 63  1  0
 31 67  1  1
 32 68  1  0
 32 69  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 12 49  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 18 52  1  0
 18 53  1  0
 27 65  1  0
 34 71  1  1
  5 44  1  1
  4 43  1  1
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
  9 46  1  0
M  END


  Mrv1652306202119473D          

 74 81  0  0  0  0            999 V2000
   -2.2744   -3.2366    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -2.3548    3.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.5665    4.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.8298    4.9275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113    0.6926    4.6551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8996    0.9252    3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.8345    3.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3700    3.1297    2.4444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5989    4.1726    2.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.8431    1.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0377    2.1642    0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0662    3.1388   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8986   -1.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1060    1.5959   -2.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0643    2.6513   -2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    3.4173   -3.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    4.3727   -4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.9796   -4.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7765    1.6298   -3.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3174    0.5920   -4.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.4722   -3.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1794   -1.2801   -4.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.3705   -3.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.2578   -2.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9907   -0.5878   -1.3663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6514    0.1122   -0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6887    0.9725   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    0.8658    0.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1697    1.2157    2.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5017    1.7841    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.6250    2.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1425    0.9321    4.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9581    1.9304    4.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1250    1.6035    5.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3439    1.1388    6.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.4063    4.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.1896    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.6783    2.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -2.9270    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -3.2070    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -4.2734    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.4456    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -1.0482    5.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    1.0399    4.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    3.4989    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    4.0059    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    2.2113    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    3.8027    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    2.7816   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    2.8145   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.1096   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    3.6904   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.9312   -5.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    1.4359   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.6394   -5.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.7106   -5.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -2.0930   -4.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.6830   -4.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -2.2719   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.8436   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.4903   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.0109   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.4493   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -0.6754    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    1.3588    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    0.1714    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -0.3124    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.3933    4.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.0129    4.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    2.9327    4.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    2.5494    5.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    1.0352    7.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    1.8708    7.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.1753    6.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  6  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 28  1  0  0  0  0
 28 66  1  1  0  0  0
 28 29  1  0  0  0  0
 21 23  1  0  0  0  0
 28 26  1  0  0  0  0
 15 16  1  0  0  0  0
 29 31  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 31 32  1  0  0  0  0
 16 17  2  0  0  0  0
 32 33  1  0  0  0  0
 19 54  1  1  0  0  0
 33  7  1  0  0  0  0
 26 27  1  0  0  0  0
 24 14  1  0  0  0  0
 31 30  1  0  0  0  0
  7  8  1  0  0  0  0
 33 70  1  1  0  0  0
 11 13  1  0  0  0  0
  7  6  1  1  0  0  0
  8 10  1  0  0  0  0
 33 34  1  0  0  0  0
 26 25  1  0  0  0  0
 34  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 36 37  1  0  0  0  0
 37  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 37 38  2  0  0  0  0
 14 15  1  6  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7 29  1  0  0  0  0
 34 35  1  0  0  0  0
 29 30  1  6  0  0  0
 24 61  1  6  0  0  0
  8  9  1  0  0  0  0
  8 45  1  1  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 26 64  1  1  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 31 67  1  1  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 12 49  1  0  0  0  0
 23 58  1  0  0  0  0
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 23 60  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 27 65  1  0  0  0  0
 34 71  1  1  0  0  0
  5 44  1  1  0  0  0
  4 43  1  1  0  0  0
  3 42  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
  9 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])C([H])([H])[C@]34OC(=O)C([H])([H])[C@@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])[C@]23O[C@@]2([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]132)[C@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O10/c1-11-5-15(34-23(11)32)21-12(2)13-6-19-28(36-19)22-14(29)7-16-24(3,4)35-18-8-20(31)37-26(16,18)10-25(22,33)9-17(30)27(13,28)38-21/h5,12-19,21-22,29-30,33H,6-10H2,1-4H3/t12-,13+,14+,15+,16-,17-,18+,19-,21+,22+,25-,26+,27+,28+/m0/s1

> <INCHI_KEY>
QVDSQJYLZJYHMK-SZXALFSTSA-N

> <FORMULA>
C28H36O10

> <MOLECULAR_WEIGHT>
532.586

> <EXACT_MASS>
532.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16317304390209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.21271293366666683

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.633488337350872

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.329777974134846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9128332055436594

> <JCHEM_POLAR_SURFACE_AREA>
144.28000000000003

> <JCHEM_REFRACTIVITY>
127.19740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 81  0  0  0  0  0  0  0  0999 V2000
   -2.2744   -3.2366    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -2.3548    3.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.5665    4.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.8298    4.9275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113    0.6926    4.6551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8996    0.9252    3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.8345    3.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3700    3.1297    2.4444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5989    4.1726    2.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.8431    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    2.1642    0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0662    3.1388   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8986   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    1.5959   -2.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0643    2.6513   -2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    3.4173   -3.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    4.3727   -4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.9796   -4.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1773   -0.4722   -3.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1794   -1.2801   -4.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.3705   -3.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.2578   -2.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9907   -0.5878   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.1122   -0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6887    0.9725   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    0.8658    0.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1697    1.2157    2.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5017    1.7841    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.6250    2.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1425    0.9321    4.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    1.9304    4.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1250    1.6035    5.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3439    1.1388    6.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.4063    4.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.1896    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.6783    2.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -2.9270    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9515   -4.2734    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.4456    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1279    1.0399    4.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2889    3.8027    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6965   -1.7106   -5.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -2.0930   -4.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.6830   -4.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -2.2719   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.8436   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.4903   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.0109   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.4493   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0994    1.3588    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0310    1.8708    7.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.1753    6.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  6
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 37 38  2  0
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  2  1  1  0
  5  4  1  0
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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      -2.274  -3.237   2.273  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.619  -2.355   3.260  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.136  -1.567   4.201  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.067  -0.830   4.928  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.111   0.693   4.655  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.900   0.925   3.244  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.207   1.835   3.040  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.370   3.130   2.444  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.599   4.173   2.369  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.967   2.843   1.048  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.038   2.164   0.062  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.066   3.139  -0.146  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.715   1.899  -1.268  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.106   1.596  -2.532  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.064   2.651  -2.745  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.730   3.417  -3.819  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.385   4.373  -4.204  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.569   2.980  -4.407  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.777   1.630  -3.777  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.317   0.592  -4.652  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.177  -0.472  -3.817  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.179  -1.280  -4.644  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.008  -1.371  -3.439  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.852   0.258  -2.634  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.991  -0.588  -1.366  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.651   0.112  -0.173  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.689   0.973  -0.629  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.631   0.866   0.699  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.170   1.216   2.069  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.502   1.784   2.032  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.303   0.625   2.837  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.143   0.932   4.293  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.958   1.930   4.381  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.125   1.603   5.398  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.344   1.139   6.766  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.134  -1.406   4.408  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.164  -2.190   3.336  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.647  -2.678   2.571  0.00  0.00           O+0
HETATM   39  H   UNK     0      -2.023  -2.927   1.254  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.364  -3.207   2.374  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.952  -4.273   2.410  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.191  -1.446   4.399  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.133  -1.048   5.998  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.128   1.040   4.883  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.178   3.499   3.087  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.127   4.006   1.555  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.857   2.211   1.155  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.289   3.803   0.622  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.684   2.782  -0.823  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.283   2.814  -1.488  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.462   1.110  -1.112  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.338   3.690  -4.092  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.497   2.931  -5.497  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.836   1.436  -3.577  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.986  -0.639  -5.019  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.697  -1.711  -5.529  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.623  -2.093  -4.061  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.555  -1.683  -4.337  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.684  -2.272  -2.909  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.733  -0.844  -2.809  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.878   0.490  -2.959  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.031  -1.011  -1.051  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.621  -1.449  -1.627  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.122  -0.675   0.427  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.099   1.359   0.174  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.203   0.171   0.875  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.767  -0.312   2.583  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.054   1.393   4.689  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.985   0.013   4.856  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.370   2.933   4.549  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.662   2.549   5.568  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.509   1.035   7.446  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.031   1.871   7.204  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.859   0.175   6.736  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2   37    3    1                                                  
CONECT    3    2    4   42                                                  
CONECT    4   36    3    5   43                                             
CONECT    5   34    6    4   44                                             
CONECT    6    7    5                                                       
CONECT    7   33    8    6   29                                             
CONECT    8    7   10    9   45                                             
CONECT    9    8   46                                                       
CONECT   10   11    8   47   48                                             
CONECT   11   10   12   28   13                                             
CONECT   12   11   49                                                       
CONECT   13   11   14   50   51                                             
CONECT   14   24   13   19   15                                             
CONECT   15   16   14                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   52   53                                             
CONECT   19   18   54   14   20                                             
CONECT   20   19   21                                                       
CONECT   21   22   23   20   24                                             
CONECT   22   21   55   56   57                                             
CONECT   23   21   58   59   60                                             
CONECT   24   14   21   25   61                                             
CONECT   25   26   24   62   63                                             
CONECT   26   28   27   25   64                                             
CONECT   27   26   65                                                       
CONECT   28   11   66   29   26                                             
CONECT   29   28   31    7   30                                             
CONECT   30   31   29                                                       
CONECT   31   29   32   30   67                                             
CONECT   32   31   33   68   69                                             
CONECT   33   32    7   70   34                                             
CONECT   34   33    5   35   71                                             
CONECT   35   34   72   73   74                                             
CONECT   36    4   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  162    0
END

RDKit          3D

74 81  0  0  0  0  0  0  0  0999 V2000
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   -1.6190   -2.3548    3.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.5665    4.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.8298    4.9275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113    0.6926    4.6551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8996    0.9252    3.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.8345    3.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3700    3.1297    2.4444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5989    4.1726    2.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.8431    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    2.1642    0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0662    3.1388   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8986   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    1.5959   -2.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0643    2.6513   -2.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    3.4173   -3.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    4.3727   -4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.9796   -4.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    1.6298   -3.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1794   -1.2801   -4.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.3705   -3.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.2578   -2.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9907   -0.5878   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6887    0.9725   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    0.8658    0.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1697    1.2157    2.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5017    1.7841    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.6250    2.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1425    0.9321    4.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    1.9304    4.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1250    1.6035    5.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3439    1.1388    6.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.4063    4.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.1896    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.6783    2.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -2.9270    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -3.2070    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -4.2734    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.4456    4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -1.0482    5.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    1.0399    4.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    3.4989    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    4.0059    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    2.2113    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    3.8027    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    2.7816   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    2.8145   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.1096   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    3.6904   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.9312   -5.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    1.4359   -3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.6394   -5.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.7106   -5.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -2.0930   -4.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -1.6830   -4.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -2.2719   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.8436   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.4903   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.0109   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.4493   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -0.6754    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    1.3588    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    0.1714    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -0.3124    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.3933    4.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    0.0129    4.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    2.9327    4.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    2.5494    5.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    1.0352    7.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    1.8708    7.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.1753    6.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  6
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 11 12  1  6
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  4 36  1  0
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  2  3  2  0
  3  4  1  0
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  2  1  1  0
  5  4  1  0
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  8  9  1  0
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  5 44  1  1
  4 43  1  1
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
  9 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₀

Average Mass

532.5860 Da

Monoisotopic Mass

532.23085 Da

IUPAC Name

(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

Traditional Name

(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])C([H])([H])[C@]34OC(=O)C([H])([H])[C@@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])[C@]23O[C@@]2([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]132)[C@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H36O10/c1-11-5-15(34-23(11)32)21-12(2)13-6-19-28(36-19)22-14(29)7-16-24(3,4)35-18-8-20(31)37-26(16,18)10-25(22,33)9-17(30)27(13,28)38-21/h5,12-19,21-22,29-30,33H,6-10H2,1-4H3/t12-,13+,14+,15+,16-,17-,18+,19-,21+,22+,25-,26+,27+,28+/m0/s1

InChI Key

QVDSQJYLZJYHMK-SZXALFSTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Kadsura coccinea	JEOL database	Gao, X. -M., et al, J. Nat. Prod. 71, 1182 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.62	ALOGPS
logP	-0.21	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	127.2 m³·mol⁻¹	ChemAxon
Polarizability	53.16 Å³	ChemAxon
Number of Rings	8	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

Gao, X. -M., et al. (2008). Gao, X. -M., et al, J. Nat. Prod. 71, 1182 (2008). J. Nat. Prod..

Showing NP-Card for kadcoccilactone J (NP0033918)

MOL for NP0033918 (kadcoccilactone J)

3D MOL for NP0033918 (kadcoccilactone J)

3D SDF for NP0033918 (kadcoccilactone J)

3D-SDF for NP0033918 (kadcoccilactone J)

PDB for NP0033918 (kadcoccilactone J)

3D PDB for NP0033918 (kadcoccilactone J)

SMILES for NP0033918 (kadcoccilactone J)

INCHI for NP0033918 (kadcoccilactone J)

Structure for NP0033918 (kadcoccilactone J)

3D Structure for NP0033918 (kadcoccilactone J)