NP-MRD: Showing NP-Card for 16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol (NP0268617)

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Record Information

Version

2.0

Created at

2022-09-08 13:48:08 UTC

Updated at

2022-09-08 13:48:08 UTC

NP-MRD ID

NP0268617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol

Description

16,17-Dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]Henicosa-2,4(8),9,15(20),16,18-hexaen-21-ol belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. 16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol is found in Millettia dura. Based on a literature review very few articles have been published on 16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]Henicosa-2,4(8),9,15(20),16,18-hexaen-21-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215482D          

 26 30  0  0  0  0            999 V2000
    2.2137   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1849   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382   -1.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540   -1.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6389   -0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -6.3108    0.5010   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    0.1220    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.0601   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.3763   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.3066   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.0822   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -0.3944    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -0.3305    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.6580    2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    0.4005    3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.7973    1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.7993    1.4397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0509   -2.1837    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.2072    0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -1.0743    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -1.1778    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -0.0246    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    1.1914   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.2901    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    0.1381    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    0.1652    0.3745 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2442   -0.1727   -0.9592 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5116   -1.4505   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    2.1581   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    1.5938   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864    0.1993   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940    0.9309   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    1.2564   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130   -0.4114   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386    0.6844   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.5518   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.0455    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    1.0050    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    1.1040    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -0.4205    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -2.8759    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -2.6425    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -2.1618    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    2.2436    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.1698    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    0.5675   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -1.8604   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    1.8014    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    1.8620   -0.7942 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
  4  5  1  0
  5  6  2  0
  6 22  1  0
 22 23  1  0
 22 21  1  0
 21 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 18 19  1  0
 19 20  2  0
 12 11  1  0
 11  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8  3  1  0
  7  6  1  0
 20 21  1  0
 20 15  1  0
 26 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
 22 41  1  6
 23 42  1  0
 21 40  1  1
 12 35  1  1
 13 36  1  0
 13 37  1  0
 16 38  1  0
 25 43  1  0
 25 44  1  0
 19 39  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
M  END


  Mrv1652309082215482D          

 26 30  0  0  0  0            999 V2000
    2.2137   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1849   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382   -1.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540   -1.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6389   -0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(O)C3C(COC4=CC5=C(OCO5)C=C34)OC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-21-11-4-3-9-17(20)16-10-5-13-14(25-8-24-13)6-12(10)23-7-15(16)26-18(9)19(11)22-2/h3-6,15-17,20H,7-8H2,1-2H3

> <INCHI_KEY>
YYFWIFCWNZFLJJ-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58355650249566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-2,4(8),9,15,17,19-hexaen-21-ol

> <JCHEM_LOGP>
1.6480159780000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.718113927225268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3594969682316673

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
89.27280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-2,4(8),9,15,17,19-hexaen-21-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.132  -2.815   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.922  -1.493   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.462  -1.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.212  -2.862   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.752  -2.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542  -1.563   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.792  -0.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.252  -0.195   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.503   1.150   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.963   1.174   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.582   1.104   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.122   1.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.912   2.402   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.452   2.379   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.202   1.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.742   1.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.491  -0.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.701  -1.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.161  -1.634   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.412  -0.288   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.872  -0.265   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.082  -1.587   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.831  -2.932   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.714  -2.817   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.130  -2.212   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.993  -0.678   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21    6   23                                                  
CONECT   23   22                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₇

Average Mass

358.3460 Da

Monoisotopic Mass

358.10525 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(O)C3C(COC4=CC5=C(OCO5)C=C34)OC2=C1OC

InChI Identifier

InChI=1S/C19H18O7/c1-21-11-4-3-9-17(20)16-10-5-13-14(25-8-24-13)6-12(10)23-7-15(16)26-18(9)19(11)22-2/h3-6,15-17,20H,7-8H2,1-2H3

InChI Key

YYFWIFCWNZFLJJ-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
Millettia dura	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Rotenoids

Direct Parent

Rotenones

Alternative Parents

Substituents

Rotenone or derivatives
Isoflavan
1-benzopyran
Benzopyran
Chromane
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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

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

163060950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol (NP0268617)

MOL for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

3D MOL for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

3D SDF for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

3D-SDF for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

PDB for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

3D PDB for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

SMILES for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

INCHI for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

Structure for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)

3D Structure for NP0268617 (16,17-dimethoxy-5,7,11,14-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-2,4(8),9,15,17,19-hexaen-21-ol)