NP-MRD: Showing NP-Card for (6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one (NP0225099)

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Record Information

Version

2.0

Created at

2022-09-06 03:43:23 UTC

Updated at

2022-09-06 03:43:23 UTC

NP-MRD ID

NP0225099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one

Description

(6R)-16,17-dimethoxy-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]Henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. (6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one is found in Dalbergia lanceolaria. Based on a literature review very few articles have been published on (6R)-16,17-dimethoxy-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]Henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062205432D          

 41 46  0  0  1  0            999 V2000
    6.3071    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8782   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.3926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0151   -0.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -0.4144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4439   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.4105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4690    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    0.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0528    1.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    0.4323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6114    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.0288    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
  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
  6 11  1  0  0  0  0
 11 12  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 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  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 23 39  1  0  0  0  0
 15 39  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 41  1  0  0  0  0
M  END


  Mrv1652309062205432D          

 41 46  0  0  1  0            999 V2000
    6.3071    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8782   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.3926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0151   -0.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -0.4144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4439   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.4105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4690    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    0.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0528    1.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    0.4323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6114    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.0288    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
  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
  6 11  1  0  0  0  0
 11 12  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 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  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 23 39  1  0  0  0  0
 15 39  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)C1=C(OC2)OC2=C3C[C@@H](OC3=CC=C2C1=O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O12/c1-29(2,41-28-25(34)24(33)23(32)19(10-30)39-28)20-9-15-16(38-20)6-5-13-22(31)21-14-8-18(36-4)17(35-3)7-12(14)11-37-27(21)40-26(13)15/h5-8,19-20,23-25,28,30,32-34H,9-11H2,1-4H3/t19-,20-,23-,24+,25-,28+/m1/s1

> <INCHI_KEY>
DPOYZRGIKCTWEJ-YGOPAINJSA-N

> <FORMULA>
C29H32O12

> <MOLECULAR_WEIGHT>
572.563

> <EXACT_MASS>
572.18937647

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.88906632531486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-16,17-dimethoxy-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one

> <JCHEM_LOGP>
1.2004604273333344

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199894718837001

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210060736394421

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836827693903

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
150.45650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-16,17-dimethoxy-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.773   2.162   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.443   3.460   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.983   3.484   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.575  -0.645   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.824   3.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.047   1.632   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.506  -0.692   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.296   0.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.716  -2.014   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.828  -1.483   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.173  -0.733   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.495  -1.523   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.840  -0.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.162  -1.564   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.139  -3.104   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.864   0.766   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.209   1.516   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.542   1.557   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.565   3.096   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.197   0.807   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.875   1.597   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.905  -1.944   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.445  -1.920   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   20                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   11   21                                                  
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   23   15                                                       
CONECT   40   12   41                                                       
CONECT   41   40    5                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₂

Average Mass

572.5630 Da

Monoisotopic Mass

572.18938 Da

IUPAC Name

(6R)-16,17-dimethoxy-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C1=C(OC2)OC2=C3C[C@@H](OC3=CC=C2C1=O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H32O12/c1-29(2,41-28-25(34)24(33)23(32)19(10-30)39-28)20-9-15-16(38-20)6-5-13-22(31)21-14-8-18(36-4)17(35-3)7-12(14)11-37-27(21)40-26(13)15/h5-8,19-20,23-25,28,30,32-34H,9-11H2,1-4H3/t19-,20-,23-,24+,25-,28+/m1/s1

InChI Key

DPOYZRGIKCTWEJ-YGOPAINJSA-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
Dalbergia lanceolaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumarin
Chromone
Benzopyran
1-benzopyran
2-benzopyran
Coumaran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Monosaccharide
Oxane
Benzenoid
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.2	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.46 m³·mol⁻¹	ChemAxon
Polarizability	58.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162899502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one (NP0225099)

MOL for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

3D MOL for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

3D SDF for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

3D-SDF for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

PDB for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

3D PDB for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

SMILES for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

INCHI for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

Structure for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)

3D Structure for NP0225099 ((6r)-16,17-dimethoxy-6-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2,7,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),3,8,10,14(19),15,17-heptaen-12-one)