NP-MRD: Showing NP-Card for (1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate (NP0248822)

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Record Information

Version

2.0

Created at

2022-09-07 11:13:13 UTC

Updated at

2022-09-07 11:13:13 UTC

NP-MRD ID

NP0248822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate

Description

CHEMBL1078718 belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. (1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate is found in Dysoxylum acutangulum. Based on a literature review very few articles have been published on CHEMBL1078718.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072213132D          

 30 34  0  0  1  0            999 V2000
    4.9453    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    1.0691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8297    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -0.4853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6569   -0.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    1.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5975    2.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    3.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    4.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    5.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    3.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -1.8327    3.7836    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.3575    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    2.0218    2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.6762    3.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.3476    4.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -0.2833    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -1.6305    2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -2.0448    3.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -2.5865    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -2.1974    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.8442    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.1279    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.4094    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.4631   -1.2348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6284   -1.3260   -2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -2.7392   -2.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3112   -3.1326   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -2.8931   -2.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -3.5461   -3.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -1.5955   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.9171   -1.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3923    0.1272   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.1545    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -0.8335    0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    1.3036    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    2.3789   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    3.4907   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    3.5003    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.4077    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.3160    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    4.2135    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    4.3056    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    3.7927    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    2.8143    3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -3.0202    3.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -3.6534    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    0.6110   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.0195   -3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.2903   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -3.4062   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -3.9694   -3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -2.8601   -4.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -4.3899   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.9938   -3.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.7804   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -1.7093   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    2.3777   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    4.3331   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    4.3580    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323    2.4171    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.4995    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
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 29 30  2  0
 21 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 10  9  2  0
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  7  8  1  0
  7  6  2  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 13  1  0
 13 12  1  0
 12 11  2  0
 16 18  1  0
 11 10  1  0
 30 25  1  0
 11 14  1  0
 12  6  1  0
 19 41  1  0
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 26 47  1  0
 27 48  1  0
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 29 50  1  0
 30 51  1  0
 14 37  1  6
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 16 40  1  6
  9 36  1  0
  8 35  1  0
  3 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END


  Mrv1652309072213132D          

 30 34  0  0  1  0            999 V2000
    4.9453    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    1.0691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8297    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -0.4853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6569   -0.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    1.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5975    2.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    3.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    4.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    5.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    3.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C[C@@H](OC(=O)C2=CC=CC=C2)[C@H]2C[C@@H]1OC1=CC(O)=C3C(=O)C=C(C)OC3=C21

> <INCHI_IDENTIFIER>
InChI=1S/C23H21NO6/c1-12-8-15(25)21-16(26)10-17-20(22(21)28-12)14-9-19(29-17)24(2)11-18(14)30-23(27)13-6-4-3-5-7-13/h3-8,10,14,18-19,26H,9,11H2,1-2H3/t14-,18-,19+/m1/s1

> <INCHI_KEY>
PJWARXSHHFSDKD-ZMYBRWDISA-N

> <FORMULA>
C23H21NO6

> <MOLECULAR_WEIGHT>
407.422

> <EXACT_MASS>
407.1368874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.034181543445925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S,16S)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-2,5,8,10-tetraen-16-yl benzoate

> <JCHEM_LOGP>
3.9724311649999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.052649720409207

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3197948449536705

> <JCHEM_PKA_STRONGEST_BASIC>
3.6989585624845853

> <JCHEM_POLAR_SURFACE_AREA>
85.30000000000001

> <JCHEM_REFRACTIVITY>
110.25250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S,16S)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-2,5,8,10-tetraen-16-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.231   3.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.670   2.482   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.632   1.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.071  -0.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.033  -1.358   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.549  -0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.988  -1.821   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.949  -3.024   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.465  -2.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.504  -0.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.064   0.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.587   0.816   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.148   2.251   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.447   1.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.416   0.196   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.659  -0.906   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.093  -1.467   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.041   0.505   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.499   0.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.602   1.939   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.013   2.557   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.982   4.096   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.633   4.840   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.315   4.043   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.603   6.379   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.254   7.123   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.223   8.662   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.541   9.459   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.890   8.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.921   7.176   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12    2                                                       
CONECT   14   11   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₁NO₆

Average Mass

407.4220 Da

Monoisotopic Mass

407.13689 Da

IUPAC Name

(1S,13S,16S)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-2,5,8,10-tetraen-16-yl benzoate

Traditional Name

(1S,13S,16S)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-2,5,8,10-tetraen-16-yl benzoate

CAS Registry Number

Not Available

SMILES

CN1C[C@@H](OC(=O)C2=CC=CC=C2)[C@H]2C[C@@H]1OC1=CC(O)=C3C(=O)C=C(C)OC3=C21

InChI Identifier

InChI=1S/C23H21NO6/c1-12-8-15(25)21-16(26)10-17-20(22(21)28-12)14-9-19(29-17)24(2)11-18(14)30-23(27)13-6-4-3-5-7-13/h3-8,10,14,18-19,26H,9,11H2,1-2H3/t14-,18-,19+/m1/s1

InChI Key

PJWARXSHHFSDKD-ZMYBRWDISA-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
Dysoxylum acutangulum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

Pyranochromene
Chromone
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Piperidine
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Amino acid or derivatives
Tertiary amine
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen 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	3.97	ChemAxon
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.25 m³·mol⁻¹	ChemAxon
Polarizability	41.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24678919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate (NP0248822)

MOL for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

3D MOL for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

3D SDF for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

3D-SDF for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

PDB for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

3D PDB for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

SMILES for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

INCHI for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

Structure for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)

3D Structure for NP0248822 ((1s,13s,16s)-9-hydroxy-5,14-dimethyl-7-oxo-4,12-dioxa-14-azatetracyclo[11.3.1.0²,¹¹.0³,⁸]heptadeca-2,5,8,10-tetraen-16-yl benzoate)