NP-MRD: Showing NP-Card for 4,22-dimethyl (1s,4s,5r,6s,7r,8r,10s,14s,16r,18s,19r,22s,23r,25s,26r)-23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6-methyl-25-[(2-methylbutanoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate (NP0175217)

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Record Information

Version

2.0

Created at

2022-09-03 12:37:21 UTC

Updated at

2022-09-03 12:37:21 UTC

NP-MRD ID

NP0175217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,22-dimethyl (1s,4s,5r,6s,7r,8r,10s,14s,16r,18s,19r,22s,23r,25s,26r)-23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6-methyl-25-[(2-methylbutanoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate

Description

CHEMBL1774410 belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 4,22-dimethyl (1s,4s,5r,6s,7r,8r,10s,14s,16r,18s,19r,22s,23r,25s,26r)-23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6-methyl-25-[(2-methylbutanoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4,22-dicarboxylate is found in Azadirachta indica. Based on a literature review very few articles have been published on CHEMBL1774410.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214372D          

 51 58  0  0  1  0            999 V2000
    1.6202   -3.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -2.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -1.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -0.3555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5587   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    0.6454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6058    0.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    0.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    1.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2987    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 25 36  1  0  0  0  0
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 38 39  1  6  0  0  0
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 40 50  1  0  0  0  0
 51 50  1  6  0  0  0
 22 51  1  0  0  0  0
 15 51  1  0  0  0  0
M  END

     RDKit          3D

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 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  6
 28 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  1
 42 43  1  0
 41 48  1  0
 48 49  1  0
 50 49  1  1
 50 51  1  0
 41 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 15 16  1  1
 16 17  2  0
 16 18  1  0
 18 19  1  0
 50  8  1  0
 51 15  1  0
 51 22  1  0
 38 23  1  0
 50 40  1  0
 36 25  1  0
 34 26  1  0
 34 30  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  6
  4 58  1  0
  4 59  1  0
  4 60  1  0
  8 61  1  1
  9 62  1  0
  9 63  1  0
 10 64  1  1
 13 65  1  0
 13 66  1  0
 13 67  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  1
 23 74  1  6
 25 75  1  6
 26 76  1  6
 27 77  1  0
 27 78  1  0
 28 79  1  1
 30 80  1  1
 32 81  1  0
 33 82  1  0
 35 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  6
 43 89  1  0
 43 90  1  0
 43 91  1  0
 49 95  1  0
 49 96  1  0
 51 97  1  6
 47 92  1  0
 47 93  1  0
 47 94  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
M  END


  Mrv1652309032214372D          

 51 58  0  0  1  0            999 V2000
    1.6202   -3.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -2.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -1.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -0.3555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5587   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    0.6454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6058    0.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    0.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    1.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2987    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    2.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    2.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1868    1.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9025    1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140    1.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3130    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3629   -0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -0.0289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7850   -0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2518    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7491    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    0.7958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0971    1.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7093   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    0.4236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3534   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7386   -0.9515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5594   -0.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -1.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.1308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7882    0.9383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  6  0  0  0
 28 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 38  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  1  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  6  0  0  0
  8 50  1  0  0  0  0
 40 50  1  0  0  0  0
 51 50  1  6  0  0  0
 22 51  1  0  0  0  0
 15 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(CO[C@H]3[C@H]4O[C@@H]5C6C[C@@H](O[C@@H]7OC=C[C@]67O)[C@]5(O)[C@@]4(C)[C@@H]4[C@](OC)(OC[C@@]14[C@H]23)C(=O)OC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O16/c1-8-15(2)25(37)49-18-12-19(48-16(3)36)32(27(38)42-5)13-46-21-22(32)31(18)14-47-35(44-7,28(39)43-6)26(31)30(4)24(21)51-23-17-11-20(34(23,30)41)50-29-33(17,40)9-10-45-29/h9-10,15,17-24,26,29,40-41H,8,11-14H2,1-7H3/t15?,17?,18-,19+,20+,21+,22+,23+,24+,26-,29-,30+,31-,32-,33-,34+,35-/m0/s1

> <INCHI_KEY>
ZHEQVVAETFPOND-PDPSVSLISA-N

> <FORMULA>
C35H46O16

> <MOLECULAR_WEIGHT>
722.737

> <EXACT_MASS>
722.278585401

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.9726882002881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,22-dimethyl (1S,4S,5R,6S,7R,8R,10S,14S,16R,18S,19R,22S,23R,25S,26R)-23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6-methyl-25-[(2-methylbutanoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4,22-dicarboxylate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.14666791566666249

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.711860571191465

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.080941564948496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.57698291457481

> <JCHEM_POLAR_SURFACE_AREA>
201.03999999999996

> <JCHEM_REFRACTIVITY>
165.476

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,22-dimethyl (1S,4S,5R,6S,7R,8R,10S,14S,16R,18S,19R,22S,23R,25S,26R)-23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6-methyl-25-[(2-methylbutanoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4,22-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       3.024  -7.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.709  -5.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.856  -4.824   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.320  -5.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.541  -3.317   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.078  -2.837   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.688  -2.290   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.190  -0.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.910  -0.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.594   1.205   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.131   1.685   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.017   0.658   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.299  -0.849   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.480   1.138   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.741   2.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.424   3.030   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.075   2.288   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.457   4.569   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.806   5.311   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.198   4.031   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.730   4.187   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.352   2.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.815   2.298   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.151   3.064   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.293   2.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.784   2.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.470   0.657   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.367  -0.744   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.877  -1.046   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.055  -0.054   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.532  -0.490   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.403   0.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.465   2.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.014   1.486   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.248   3.008   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.662   0.625   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.791  -0.645   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.131   0.791   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.126  -0.749   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.983  -0.236   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.979  -1.776   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.511  -1.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.412  -2.868   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.294  -3.283   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.758  -3.764   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.147  -4.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.684  -3.830   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.513  -2.248   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.611  -0.999   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.520   0.244   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.205   1.751   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   20   51                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   51                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   26   30   35                                             
CONECT   35   34                                                            
CONECT   36   28   25   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   23   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   50                                                  
CONECT   41   40   42   44   48                                             
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    8   40   51                                             
CONECT   51   50   22   15                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₆

Average Mass

722.7370 Da

Monoisotopic Mass

722.27859 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(CO[C@H]3[C@H]4O[C@@H]5C6C[C@@H](O[C@@H]7OC=C[C@]67O)[C@]5(O)[C@@]4(C)[C@@H]4[C@](OC)(OC[C@@]14[C@H]23)C(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C35H46O16/c1-8-15(2)25(37)49-18-12-19(48-16(3)36)32(27(38)42-5)13-46-21-22(32)31(18)14-47-35(44-7,28(39)43-6)26(31)30(4)24(21)51-23-17-11-20(34(23,30)41)50-29-33(17,40)9-10-45-29/h9-10,15,17-24,26,29,40-41H,8,11-14H2,1-7H3/t15?,17?,18-,19+,20+,21+,22+,23+,24+,26-,29-,30+,31-,32-,33-,34+,35-/m0/s1

InChI Key

ZHEQVVAETFPOND-PDPSVSLISA-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
Azadirachta indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Naphthofuran
Furopyran
Ketal
Fatty acid ester
Oxepane
Fatty acyl
Pyran
Oxane
Cyclic alcohol
Dihydrofuran
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Furan
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.39	ALOGPS
logS	-2.8	ALOGPS

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

26347344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54586223

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]