NP-MRD: Showing NP-Card for 12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene (NP0204893)

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Record Information

Version

2.0

Created at

2022-09-05 00:41:13 UTC

Updated at

2022-09-05 00:41:13 UTC

NP-MRD ID

NP0204893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene

Description

12-(2H-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(9),2,5,7-tetraene belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. 12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene is found in Lonchocarpus subglaucescens. Based on a literature review very few articles have been published on 12-(2H-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(9),2,5,7-tetraene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202412D          

 30 34  0  0  0  0            999 V2000
    6.9246    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
  9 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.2447   -0.1250   -1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -0.9409   -0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -0.3701    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.4430    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    0.1561    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    0.8450    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.4432    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.7727    3.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    0.9295    2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.4991    3.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    1.2983    2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    0.5525    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    0.3174    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.0835    1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.6952    0.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165   -0.4104    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -1.4563    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -1.2398    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    0.0527    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.1045    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.8658    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    2.2599    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    1.9117    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657    0.5089   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -0.5900   -1.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0490   -1.3835   -1.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -0.6778   -3.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -1.1780   -0.8750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9865   -2.5337   -0.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -3.3348   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -0.7052   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    0.4940   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.5921   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    3.3146    4.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    2.7179    2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    3.3098    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643    1.6398    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9830    0.2282    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -1.7695    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -2.4898    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -2.0633    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.7282    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    2.2191    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    2.4279   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    0.4543   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    0.1572   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.3990   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -0.3740   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -0.9979   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -3.1869   -2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -4.4145   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -3.1051   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 25  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 28  4  1  0
  4  5  2  0
  5 14  1  0
 14 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  3  2  0
  3  2  1  0
  2  1  1  0
 15 25  1  0
 21 16  1  0
 13  9  1  0
  3  4  1  0
 20 19  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 25 45  1  6
 28 49  1  6
 30 50  1  0
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 30 52  1  0
 15 39  1  1
 17 40  1  0
 18 41  1  0
 23 43  1  0
 23 44  1  0
 21 42  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END


  Mrv1652309052202412D          

 30 34  0  0  0  0            999 V2000
    6.9246    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
  9 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC)C2=C(OC1C1=CC=C3OCOC3=C1)C(OC)=C1OC=CC1=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-23-17-12-7-8-27-18(12)22(26-4)20-15(17)19(24-2)21(25-3)16(30-20)11-5-6-13-14(9-11)29-10-28-13/h5-9,16,19,21H,10H2,1-4H3

> <INCHI_KEY>
IRTVRUQCSNGIAC-UHFFFAOYSA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.41

> <EXACT_MASS>
414.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67809157968259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-(2H-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraene

> <JCHEM_LOGP>
2.843639499333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7901366123480935

> <JCHEM_POLAR_SURFACE_AREA>
77.75000000000001

> <JCHEM_REFRACTIVITY>
104.3204

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
12-(2H-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.926  13.623   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.592  12.853   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.592   6.693   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.391   8.527   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.296   9.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.391  11.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.126   8.709   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.220   7.463   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.126   6.217   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.258  11.313   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.258  12.853   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.925  12.853   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    3    9                                                  
CONECT   14    5   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25    4   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₈

Average Mass

414.4100 Da

Monoisotopic Mass

414.13147 Da

IUPAC Name

12-(2H-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraene

Traditional Name

12-(2H-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraene

CAS Registry Number

Not Available

SMILES

COC1C(OC)C2=C(OC1C1=CC=C3OCOC3=C1)C(OC)=C1OC=CC1=C2OC

InChI Identifier

InChI=1S/C22H22O8/c1-23-17-12-7-8-27-18(12)22(26-4)20-15(17)19(24-2)21(25-3)16(30-20)11-5-6-13-14(9-11)29-10-28-13/h5-9,16,19,21H,10H2,1-4H3

InChI Key

IRTVRUQCSNGIAC-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
Lonchocarpus subglaucescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Furanoflavonoid or dihydroflavonoid
3-methoxyflavonoid-skeleton
4-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Leucoanthocyanidin-skeleton
1-benzopyran
Chromane
Benzopyran
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Benzenoid
Furan
Heteroaromatic compound
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	2.84	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.32 m³·mol⁻¹	ChemAxon
Polarizability	42.68 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

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

162899216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene (NP0204893)

MOL for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

3D MOL for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

3D SDF for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

3D-SDF for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

PDB for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

3D PDB for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

SMILES for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

INCHI for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

Structure for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)

3D Structure for NP0204893 (12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene)