NP-MRD: Showing NP-Card for (-)-Interiotherin D (NP0080655)

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Record Information

Version

2.0

Created at

2022-04-29 01:39:39 UTC

Updated at

2022-04-29 01:39:39 UTC

NP-MRD ID

NP0080655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Interiotherin D

Description

(1S,12R,13R,14R)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]Henicosa-4(21),5(9),10,15,17-pentaen-12-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (-)-Interiotherin D is found in Kadsura interior. Based on a literature review very few articles have been published on (1S,12R,13R,14R)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]Henicosa-4(21),5(9),10,15,17-pentaen-12-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203392D          

 34 38  0  0  1  0            999 V2000
    6.0832   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -2.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9562   -3.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1646   -3.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7692   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -1.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1120   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -4.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -4.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -5.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -5.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -4.4202    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15  7  1  1  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  4  0  0  0
 20 22  1  0  0  0  0
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 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 12 26  1  6  0  0  0
 11 27  1  6  0  0  0
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 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END

     RDKit          3D

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   -1.8282   -0.8828    3.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7548   -0.5587    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -0.4024   -0.5919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0820    0.9179   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.7659   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    3.0930   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    3.5447   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    2.6810   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    1.3562   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    0.8356   -0.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3635    1.6687   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    2.9578   -1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    1.2936    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.8836    1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    0.9800    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    1.7035    1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -0.2051    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744   -0.5629    0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440   -1.3506   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -0.9251   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -0.5789   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.7345   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -2.2825   -1.1090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3619   -3.1007    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2387   -2.1179   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3057   -0.0319    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -1.8167    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.9990    4.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162   -0.4713    4.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.0284    3.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -1.7789    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -0.2789   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276    1.4044   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    1.6799   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    1.4954   -2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -2.3487   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -0.9139   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127   -1.4000   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -1.8248   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -2.5329   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -3.0184   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -4.1558   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.8189    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7052   -0.7222   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 42  1  6
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  1 37  1  0
 10 43  1  0
 33 59  1  0
 33 60  1  0
 16 44  1  0
 16 45  1  0
M  END


  Mrv1652304292203392D          

 34 38  0  0  1  0            999 V2000
    6.0832   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -2.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9562   -3.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1646   -3.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7692   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -1.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1120   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -4.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -4.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -5.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -5.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -4.4202    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 12 26  1  6  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(\C)=C/C)C3=CC4=C(OCO4)C4=C3[C@@]2(CO4)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O8/c1-6-12(2)25(29)34-21-14(4)13(3)7-15-8-17(30-5)20(27)24(28)26(15)10-31-23-19(26)16(21)9-18-22(23)33-11-32-18/h6-9,13-14,21H,10-11H2,1-5H3/b12-6-,15-7?/t13-,14-,21-,26+/m1/s1

> <INCHI_KEY>
PFTANZOUWVSEQC-PLHXKZQSSA-N

> <FORMULA>
C26H26O8

> <MOLECULAR_WEIGHT>
466.486

> <EXACT_MASS>
466.162767797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.12049035941767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12R,13R,14R)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4(21),5(9),10,15,17-pentaen-12-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.315401654

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.406046210143084

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
123.92339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R,13R,14R)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4(21),5(9),10,15,17-pentaen-12-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      11.355  -0.785   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.158  -2.312   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.645  -2.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.906  -1.245   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.964  -0.125   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.367  -1.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.565  -2.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.304  -3.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.843  -3.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.870  -5.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.518  -6.091   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.041  -5.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.302  -4.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.736  -2.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.088  -2.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.809  -0.918   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.267  -0.423   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.106  -0.268   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.316   1.257   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.546  -0.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.297  -1.963   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.495   0.717   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.005   0.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.044  -0.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.494  -0.032   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.074  -6.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.683  -7.622   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.069  -6.319   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.832  -7.840   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.395  -8.396   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.031  -8.806   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.794 -10.328   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.357 -10.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.467  -8.251   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   25                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   28                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14    7   16   24                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   14                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   15   25                                                       
CONECT   25   24    6                                                       
CONECT   26   12                                                            
CONECT   27   11                                                            
CONECT   28   10   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
(1S,12R,13R,14R)-18-Methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.0,.0,.0,]henicosa-4(21),5(9),10,15,17-pentaen-12-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₆H₂₆O₈

Average Mass

466.4860 Da

Monoisotopic Mass

466.16277 Da

IUPAC Name

(1S,12R,13R,14R)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4(21),5(9),10,15,17-pentaen-12-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(1S,12R,13R,14R)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4(21),5(9),10,15,17-pentaen-12-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(\C)=C/C)C3=CC4=C(OCO4)C4=C3[C@@]2(CO4)C(=O)C1=O

InChI Identifier

InChI=1S/C26H26O8/c1-6-12(2)25(29)34-21-14(4)13(3)7-15-8-17(30-5)20(27)24(28)26(15)10-31-23-19(26)16(21)9-18-22(23)33-11-32-18/h6-9,13-14,21H,10-11H2,1-5H3/b12-6-,15-7?/t13-,14-,21-,26+/m1/s1

InChI Key

PFTANZOUWVSEQC-PLHXKZQSSA-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
Kadsura interior	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Coumaran
Alkyl aryl ether
Cyclohexenone
Fatty acid ester
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Cyclic ketone
Ketone
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
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	3.09	ALOGPS
logP	4.32	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.92 m³·mol⁻¹	ChemAxon
Polarizability	48.12 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

163030134

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Interiotherin D (NP0080655)

MOL for NP0080655 ((-)-Interiotherin D)

3D MOL for NP0080655 ((-)-Interiotherin D)

3D SDF for NP0080655 ((-)-Interiotherin D)

3D-SDF for NP0080655 ((-)-Interiotherin D)

PDB for NP0080655 ((-)-Interiotherin D)

3D PDB for NP0080655 ((-)-Interiotherin D)

SMILES for NP0080655 ((-)-Interiotherin D)

INCHI for NP0080655 ((-)-Interiotherin D)

Structure for NP0080655 ((-)-Interiotherin D)

3D Structure for NP0080655 ((-)-Interiotherin D)