NP-MRD: Showing NP-Card for 15-acetoxyorbiculin G (NP0033841)

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Record Information

Version

2.0

Created at

2021-06-20 17:44:38 UTC

Updated at

2021-06-30 00:03:51 UTC

NP-MRD ID

NP0033841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-acetoxyorbiculin G

Provided By

JEOL Database JEOL Logo

Description

15-Acetoxyorbiculin G is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 15-acetoxyorbiculin G is found in Microtropis japonica. 15-acetoxyorbiculin G was first documented in 2008 (PMID: 18471021). Based on a literature review very few articles have been published on 15-acetoxyorbiculin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119443D          

 93 98  0  0  0  0            999 V2000
    4.3037    0.7289   -2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -0.4714   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4329   -0.1572   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.2368   -0.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340   -0.8159    0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3666   -0.0204   -1.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7703   -0.3593   -1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.3372   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3581   -1.2198   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961   -1.6208   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3104    3.1886    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6877    3.7992    3.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    3.2397    4.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3926    0.0826    1.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202119443D          

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M  END
> <DATABASE_ID>
NP0033841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])[C@@]2([H])C([H])([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O11/c1-24-21-31(48-35(43)27-15-9-6-10-16-27)34(47-26(3)42)39(23-46-25(2)41)32(49-36(44)28-17-11-7-12-18-28)22-30-33(40(24,39)51-38(30,4)5)50-37(45)29-19-13-8-14-20-29/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1

> <INCHI_KEY>
YOWBCRNBOMRTPW-NPIRVHPYSA-N

> <FORMULA>
C40H42O11

> <MOLECULAR_WEIGHT>
698.765

> <EXACT_MASS>
698.272712172

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.78407137239796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-4,12-bis(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
6.477237855333332

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.230596393937

> <JCHEM_POLAR_SURFACE_AREA>
140.73000000000002

> <JCHEM_REFRACTIVITY>
181.7239

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-4,12-bis(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    4.3037    0.7289   -2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -0.4714   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -1.5677   -1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -0.1572   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.2368   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -0.8159    0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3666   -0.0204   -1.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7703   -0.3593   -1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.3372   -2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.0154   -3.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.7634   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -1.2198   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961   -1.6208   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -1.5650   -2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -1.1106   -3.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.7121   -3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.5290   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    2.1434    0.4054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0647    1.4448    1.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4804    2.1320    2.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    3.1886    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    3.5992    1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    3.7992    3.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    3.2397    4.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    3.8531    5.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    5.0231    5.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    5.5835    4.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    4.9737    3.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.0826    1.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0254    0.4151    1.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    1.7957    1.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6657    1.9838    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.5948    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -0.6347    2.6705 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4117   -0.8096    2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.9613    2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.8778    1.6898 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3122   -3.4804    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -4.5753    2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -5.0634    3.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -5.1113    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -4.6257    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -5.1610    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599   -6.1870    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -6.6818    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -6.1466    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -2.1056    0.4559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5276   -2.9845   -0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -3.8284   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -4.6434   -2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -3.9096    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    1.0575   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.4653   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    1.5303   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -1.6123    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -2.0325   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.3534   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -1.2798   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476   -1.9826   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894   -1.8794   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -1.0685   -4.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.3618   -4.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    1.8038   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    2.0171   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    3.2278    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    1.3478    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.3263    4.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    3.4170    6.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    5.4985    6.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    6.4950    4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    5.4191    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    3.0440    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    1.4615   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    1.5878    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    2.4609    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    2.2514    3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    3.6666    2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    0.0070    3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -1.6992    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -0.9269    3.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.0540    2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -1.7211    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -2.4921    3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -3.6845    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -3.8328   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -4.7720   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -6.6015    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -7.4834    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -6.5399    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -1.8013    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -5.3367   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -3.9860   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -5.2237   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 23  1  0
 37 38  1  0
 23 24  2  0
 47 48  1  0
 25 26  2  0
  7  8  1  0
  2  3  2  0
 29 30  1  1
  4  2  1  0
 18 31  1  0
 37 36  1  0
 19 20  1  0
 44 43  1  0
 38 39  1  0
 20 21  1  0
 43 42  2  0
 34 35  1  0
 26 27  1  0
  8  9  1  0
 37 47  1  0
  9 10  2  0
 36 34  1  0
 48 49  1  0
 34 29  1  0
 49 51  2  0
  6 47  1  0
 49 50  1  0
  6 29  1  0
 39 40  2  0
 42 41  1  0
 21 22  2  0
 30 31  1  0
 24 25  1  0
 31 32  1  6
 41 46  2  0
 31 33  1  0
 27 28  2  0
  9 11  1  0
 46 45  1  0
 11 12  2  0
 45 44  2  0
 12 13  1  0
  6  7  1  0
 13 14  2  0
 29 19  1  0
 14 15  1  0
 19 18  1  0
 15 16  2  0
 16 11  1  0
 18 17  1  0
  6  5  1  6
  4  5  1  0
 39 41  1  0
 17  7  1  0
  2  1  1  0
 21 23  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 44 87  1  0
 43 86  1  0
 42 85  1  0
 46 89  1  0
 45 88  1  0
 37 84  1  1
 36 82  1  0
 36 83  1  0
 34 78  1  1
 47 90  1  1
 19 66  1  6
 18 65  1  6
 17 63  1  0
 17 64  1  0
  7 57  1  6
 35 79  1  0
 35 80  1  0
 35 81  1  0
 50 91  1  0
 50 92  1  0
 50 93  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
  5 55  1  0
  5 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  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       4.304   0.729  -2.194  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.677  -0.471  -1.554  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.209  -1.568  -1.455  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.433  -0.157  -1.095  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.740  -1.237  -0.451  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.334  -0.816   0.091  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.367  -0.020  -1.086  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.770  -0.359  -1.163  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.341  -0.337  -2.394  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.786  -0.015  -3.433  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.765  -0.763  -2.324  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.358  -1.220  -1.140  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.696  -1.621  -1.135  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.449  -1.565  -2.307  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.866  -1.111  -3.489  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.528  -0.712  -3.499  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.218   1.529  -1.014  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.103   2.143   0.405  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.065   1.445   1.089  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.480   2.132   2.281  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.310   3.189   2.092  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.701   3.599   1.010  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.688   3.799   3.394  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.314   3.240   4.624  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.697   3.853   5.819  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.456   5.023   5.792  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.834   5.583   4.573  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.452   4.974   3.377  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.393   0.083   1.386  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.025   0.415   1.683  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.271   1.796   1.346  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.666   1.984   0.740  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.285   2.595   2.667  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.897  -0.635   2.671  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.412  -0.810   2.821  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.146  -1.961   2.915  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.038  -2.878   1.690  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.312  -3.480   1.379  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.651  -4.575   2.107  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.991  -5.063   3.010  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.972  -5.111   1.679  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.659  -4.626   0.559  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.901  -5.161   0.209  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.460  -6.187   0.969  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.780  -6.682   2.081  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.539  -6.147   2.435  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.487  -2.106   0.456  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.528  -2.985  -0.696  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.593  -3.828  -0.776  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.505  -4.643  -2.029  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.497  -3.910   0.042  0.00  0.00           O+0
HETATM   52  H   UNK     0       3.695   1.058  -3.040  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.299   0.465  -2.562  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.404   1.530  -1.457  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.379  -1.612   0.342  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.629  -2.033  -1.197  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.083  -0.353  -2.031  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.793  -1.280  -0.213  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.148  -1.983  -0.214  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.489  -1.879  -2.299  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.453  -1.069  -4.404  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.082  -0.362  -4.429  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.695   1.804  -1.559  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.040   2.017  -1.551  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.029   3.228   0.329  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.947   1.348   0.461  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.726   2.326   4.670  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.406   3.417   6.771  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.754   5.498   6.724  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.426   6.495   4.553  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.754   5.419   2.430  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.874   3.044   0.559  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.812   1.462  -0.201  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.437   1.588   1.412  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.240   2.461   3.191  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.540   2.251   3.388  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.154   3.667   2.487  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.605   0.007   3.516  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.799  -1.699   2.325  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.660  -0.927   3.883  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.973   0.054   2.456  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.874  -1.721   3.243  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.618  -2.492   3.750  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.672  -3.684   1.910  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.247  -3.833  -0.058  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.430  -4.772  -0.659  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.427  -6.601   0.694  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.214  -7.483   2.673  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.018  -6.540   3.306  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.514  -1.801   0.698  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.350  -5.337  -2.070  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.549  -3.986  -2.901  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.579  -5.224  -2.030  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    4    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6    4   55   56                                             
CONECT    6   47   29    7    5                                             
CONECT    7    8    6   17   57                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   58                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13   15   60                                                  
CONECT   15   14   16   61                                                  
CONECT   16   15   11   62                                                  
CONECT   17   18    7   63   64                                             
CONECT   18   31   19   17   65                                             
CONECT   19   20   29   18   66                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   28   24   21                                                  
CONECT   24   23   25   67                                                  
CONECT   25   26   24   68                                                  
CONECT   26   25   27   69                                                  
CONECT   27   26   28   70                                                  
CONECT   28   23   27   71                                                  
CONECT   29   30   34    6   19                                             
CONECT   30   29   31                                                       
CONECT   31   18   30   32   33                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   75   76   77                                             
CONECT   34   35   36   29   78                                             
CONECT   35   34   79   80   81                                             
CONECT   36   37   34   82   83                                             
CONECT   37   38   36   47   84                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   42   46   39                                                  
CONECT   42   43   41   85                                                  
CONECT   43   44   42   86                                                  
CONECT   44   43   45   87                                                  
CONECT   45   46   44   88                                                  
CONECT   46   41   45   89                                                  
CONECT   47   48   37    6   90                                             
CONECT   48   47   49                                                       
CONECT   49   48   51   50                                                  
CONECT   50   49   91   92   93                                             
CONECT   51   49                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   50                                                            
CONECT   92   50                                                            
CONECT   93   50                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

RDKit          3D

93 98  0  0  0  0  0  0  0  0999 V2000
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  1 53  1  0
  1 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₁

Average Mass

698.7650 Da

Monoisotopic Mass

698.27271 Da

IUPAC Name

(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-4,12-bis(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

Traditional Name

(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-4,12-bis(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])[C@@]2([H])C([H])([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H42O11/c1-24-21-31(48-35(43)27-15-9-6-10-16-27)34(47-26(3)42)39(23-46-25(2)41)32(49-36(44)28-17-11-7-12-18-28)22-30-33(40(24,39)51-38(30,4)5)50-37(45)29-19-13-8-14-20-29/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1

InChI Key

YOWBCRNBOMRTPW-NPIRVHPYSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microtropis japonica	JEOL database	Chen, J. -J., et al, J. Nat. Prod. 71, 1016 (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	5.17	ALOGPS
logP	6.48	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.73 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.72 m³·mol⁻¹	ChemAxon
Polarizability	73.78 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038166

Chemspider ID

24688274

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

65364

Good Scents ID

Not Available

References

General References

Chen JJ, Yang CS, Peng CF, Chen IS, Miaw CL: Dihydroagarofuranoid sesquiterpenes, a lignan derivative, a benzenoid, and antitubercular constituents from the stem of Microtropis japonica. J Nat Prod. 2008 Jun;71(6):1016-21. doi: 10.1021/np800097t. Epub 2008 May 10. [PubMed:18471021 ]
Chen, J. -J., et al. (2008). Chen, J. -J., et al, J. Nat. Prod. 71, 1016 (2008). J. Nat. Prod..

Showing NP-Card for 15-acetoxyorbiculin G (NP0033841)

MOL for NP0033841 (15-acetoxyorbiculin G)

3D MOL for NP0033841 (15-acetoxyorbiculin G)

3D SDF for NP0033841 (15-acetoxyorbiculin G)

3D-SDF for NP0033841 (15-acetoxyorbiculin G)

PDB for NP0033841 (15-acetoxyorbiculin G)

3D PDB for NP0033841 (15-acetoxyorbiculin G)

SMILES for NP0033841 (15-acetoxyorbiculin G)

INCHI for NP0033841 (15-acetoxyorbiculin G)

Structure for NP0033841 (15-acetoxyorbiculin G)

3D Structure for NP0033841 (15-acetoxyorbiculin G)