NP-MRD: Showing NP-Card for Longicaudatin (NP0060784)

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Record Information

Version

2.0

Created at

2022-04-28 05:46:20 UTC

Updated at

2022-04-28 05:46:20 UTC

NP-MRD ID

NP0060784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Longicaudatin

Description

Longicaudatin belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Thus, longicaudatin is considered to be a flavonoid lipid molecule. Longicaudatin is found in Piper longicaudatum. Longicaudatin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513362D          

 33 36  0  0  0  0            999 V2000
   -3.0587   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 33  2  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.7069    4.9946   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    3.6146   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641    2.9933   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    3.7085    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273    1.5257   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    0.7775   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509   -0.5905   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003   -1.1833   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -2.5579   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -0.4687   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -1.0634   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -2.3858   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -2.5107    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.5944    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -4.8642   -0.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -5.9503   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -3.3496    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -2.0667    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -1.8467    0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.0042    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    0.3639    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    1.2822    0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    0.8384    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    1.0522   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    1.5260   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839    2.8757   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    3.3666    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130    2.4810    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    1.1386    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925    0.6165   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -1.2282    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.3906    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.9209   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394    5.2764    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    5.5502   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    5.3645   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2374    1.2856   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0478   -1.1735   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577   -3.1480   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -3.2357   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -5.9011   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -5.8604    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -6.8778   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -4.1873    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -2.6465    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    0.1815    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.8368    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    0.2078   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.8945   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    3.6370   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    4.4214    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139    2.8770    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    0.4174    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811   -0.4429   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    1.5022    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 33  2  0
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 11 12  2  0
 12 13  1  0
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 20 31  2  0
 31 32  1  0
 33  5  1  0
 32 11  1  0
 31 13  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 33 55  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END


  Mrv1533004251513362D          

 33 36  0  0  0  0            999 V2000
   -3.0587   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0060784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=C(O)C(=C1)C1=CC2=C(OC)C=C(O)C(C(=O)CCC3=CC=CC=C3)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O7/c1-31-22-14-21(29)24(20(28)10-8-15-6-4-3-5-7-15)25-18(22)13-23(33-25)17-12-16(26(30)32-2)9-11-19(17)27/h3-7,9,11-14,27,29H,8,10H2,1-2H3

> <INCHI_KEY>
DDPIFFIZEVATBM-UHFFFAOYSA-N

> <FORMULA>
C26H22O7

> <MOLECULAR_WEIGHT>
446.455

> <EXACT_MASS>
446.136553048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.13273331289228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-3-[6-hydroxy-4-methoxy-7-(3-phenylpropanoyl)-1-benzofuran-2-yl]benzoate

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.424826760666667

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.39799432647585

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.127769206666383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.868208524324886

> <JCHEM_POLAR_SURFACE_AREA>
106.20000000000002

> <JCHEM_REFRACTIVITY>
122.08880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
longicaudatin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -5.710  -5.304   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.940  -3.970   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.630  -5.304   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.320   1.365   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.925   7.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.259   6.397   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.259   4.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.126  -2.549   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   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   15   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   14   33                                                  
CONECT   33   32   12                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂O₇

Average Mass

446.4550 Da

Monoisotopic Mass

446.13655 Da

IUPAC Name

methyl 4-hydroxy-3-[6-hydroxy-4-methoxy-7-(3-phenylpropanoyl)-1-benzofuran-2-yl]benzoate

Traditional Name

longicaudatin

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C(O)C(=C1)C1=CC2=C(OC)C=C(O)C(C(=O)CCC3=CC=CC=C3)=C2O1

InChI Identifier

InChI=1S/C26H22O7/c1-31-22-14-21(29)24(20(28)10-8-15-6-4-3-5-7-15)25-18(22)13-23(33-25)17-12-16(26(30)32-2)9-11-19(17)27/h3-7,9,11-14,27,29H,8,10H2,1-2H3

InChI Key

DDPIFFIZEVATBM-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Piper longicaudatum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2'-hydroxy-dihydrochalcone
2-phenylbenzofuran
Phenylbenzofuran
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Butyrophenone
Benzoate ester
Benzofuran
Benzoic acid or derivatives
Anisole
Benzoyl
Phenol ether
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Methyl ester
Furan
Heteroaromatic compound
Ketone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120479 )

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	4.7	ALOGPS
logP	5.42	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.09 m³·mol⁻¹	ChemAxon
Polarizability	47.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

10026569

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Longicaudatin (NP0060784)

MOL for NP0060784 (Longicaudatin)

3D MOL for NP0060784 (Longicaudatin)

3D SDF for NP0060784 (Longicaudatin)

3D-SDF for NP0060784 (Longicaudatin)

PDB for NP0060784 (Longicaudatin)

3D PDB for NP0060784 (Longicaudatin)

SMILES for NP0060784 (Longicaudatin)

INCHI for NP0060784 (Longicaudatin)

Structure for NP0060784 (Longicaudatin)

3D Structure for NP0060784 (Longicaudatin)