NP-MRD: Showing NP-Card for 2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one (NP0327745)

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Record Information

Version

1.0

Created at

2022-09-12 10:36:22 UTC

Updated at

2022-09-12 10:36:22 UTC

NP-MRD ID

NP0327745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one

Description

2,11-Dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-16-en-23-one belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. 2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one is found in Gymnocladus chinensis. 2,11-Dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-16-en-23-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500282D          

 56 63  0  0  0  0            999 V2000
    1.8747    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    0.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1165    3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924    4.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    6.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    5.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583    6.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1065    5.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0788    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5738    3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4029    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2220    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9079    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2320    0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -0.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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  5 51  1  0  0  0  0
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 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
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   -0.7409    0.8200   -0.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2635    2.1514   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7647    0.8418    2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213   -0.2681    0.9198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8377   -0.4949    2.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1472   -1.1392   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.1949   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52119  1  0
 53120  1  6
M  END


  Mrv1533004201500282D          

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M  END
> <DATABASE_ID>
NP0327745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C22CC1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O15/c1-36(2)11-19-18-7-8-24-37(3)12-20(43)32(56-34-31(50)29(48)28(47)22(54-34)16-53-33-30(49)27(46)21(44)15-52-33)38(4,17-42)23(37)9-10-39(24,5)40(18,6)13-25(45)41(19)14-26(36)55-35(41)51/h7,19-34,42-50H,8-17H2,1-6H3

> <INCHI_KEY>
SDSYRQGZGQLKOP-UHFFFAOYSA-N

> <FORMULA>
C41H64O15

> <MOLECULAR_WEIGHT>
796.948

> <EXACT_MASS>
796.424521361

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.78810558009249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-0.46932868899999947

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.452293087965803

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.923993547391362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.06012192753698

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
195.1636000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       3.499   6.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.102   4.514   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.705   5.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.702   4.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.311   2.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.868   2.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   3.865   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.321   3.681   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.926   2.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.455   2.081   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.850   3.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.379   3.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.908   3.129   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.832   4.361   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.513   1.713   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.042   1.528   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.966   2.760   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.361   4.177   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.285   5.409   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.680   6.825   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.151   7.009   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.546   8.425   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.017   8.609   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.412  10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.336  11.258   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.731  12.674   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.865  11.073   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.789  12.305   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.470   9.657   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.999   9.473   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.814   5.225   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.738   6.457   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.419   3.808   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.948   3.624   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.495   2.576   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.100   1.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.589   0.481   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.142  -0.993   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.963  -0.215   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.047  -1.753   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.060   0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.136  -0.567   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.607  -0.383   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.002   1.033   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.078  -0.199   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.473   1.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.143  -0.287   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.561  -0.045   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.027   0.118   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.152  -1.149   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.317   1.524   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.337   2.427   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.181   3.188   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.614   1.679   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.882   0.665   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.777  -0.871   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   53                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11   12   41                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31   19   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   17   36                                                  
CONECT   36   35                                                            
CONECT   37   15   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   10   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    9   45   46                                             
CONECT   45   44                                                            
CONECT   46   44    6   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    5   52   55                                             
CONECT   52   51   53                                                       
CONECT   53   52    2   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   51   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₅

Average Mass

796.9480 Da

Monoisotopic Mass

796.42452 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C22CC1OC2=O

InChI Identifier

InChI=1S/C41H64O15/c1-36(2)11-19-18-7-8-24-37(3)12-20(43)32(56-34-31(50)29(48)28(47)22(54-34)16-53-33-30(49)27(46)21(44)15-52-33)38(4,17-42)23(37)9-10-39(24,5)40(18,6)13-25(45)41(19)14-26(36)55-35(41)51/h7,19-34,42-50H,8-17H2,1-6H3

InChI Key

SDSYRQGZGQLKOP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnocladus chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Dibenzoxepines

Direct Parent

Dibenzoxepines

Alternative Parents

Substituents

Dibenzoxepine
Isoquinoline
Anisole
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.81	ALOGPS
logP	-0.47	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	195.16 m³·mol⁻¹	ChemAxon
Polarizability	84.79 Å³	ChemAxon
Number of Rings	8	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

Not Available

Chemspider ID

Not Available

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

LOTUS database [Link]

Showing NP-Card for 2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one (NP0327745)

MOL for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

3D MOL for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

3D SDF for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

3D-SDF for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

PDB for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

3D PDB for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

SMILES for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

INCHI for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

Structure for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)

3D Structure for NP0327745 (2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one)