NP-MRD: Showing NP-Card for 4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid (NP0214236)

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Record Information

Version

2.0

Created at

2022-09-05 13:28:42 UTC

Updated at

2022-09-05 13:28:42 UTC

NP-MRD ID

NP0214236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid

Description

4-Hydroxy-N-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid is found in Aglaia spectabilis. Based on a literature review very few articles have been published on 4-hydroxy-N-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215282D          

 58 63  0  0  0  0            999 V2000
   -0.9451   -3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -2.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -1.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -0.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    0.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    2.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    3.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -3.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -3.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -4.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988   -5.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -5.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -6.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -2.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -2.3194    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 19 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  2  0  0  0  0
  3 58  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
    5.8814   -6.2303    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -5.2705    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619   -4.5973    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -4.8663    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -4.2176    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -3.2600   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.5213   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3656   -3.1099   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -2.4345   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.9530   -3.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -2.2136   -4.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -2.6889   -5.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -1.8813   -6.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -0.9917   -4.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.4512   -3.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    0.7617   -2.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.6242   -3.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -1.2012   -2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -0.7479   -0.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7883    0.5461   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -1.7539    0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3827   -2.3389   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -3.6408   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -4.1320   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -3.2780   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -1.9526   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -1.4929   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -2.6276    0.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2200   -2.1787    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1223   -2.9211    2.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -2.6135    4.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.2432    4.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7649    0.4229    5.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    0.7335    4.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.9477    4.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    2.9219    4.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    2.1875    4.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276    0.9377    4.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    3.2470    4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982    4.5738    3.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    4.8603    3.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.0744   -0.8076 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7588   -0.3125   -0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.5941   -0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9646    0.0434   -0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7879   -1.5994 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7753    0.1571   -2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -1.0666   -2.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2833   -2.9940   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -3.6395   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318   -6.7968    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -6.9771    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -5.7325    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -5.6012    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -4.4568    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -3.9170   -4.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -0.8232   -6.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -2.2394   -7.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -1.8984   -6.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -0.3631   -4.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    2.5284   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    1.1362   -3.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    2.0417   -4.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    1.1010   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -1.0627    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1345   -3.3357    4.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0449   -1.6872    5.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1024    1.2060    4.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0214236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C12OC3=CC(OC)=CC(OC)=C3C(O)(C1OC1OC(CO)C(O)C(O)C1O)C(C2C(O)=NCCCCN=C(O)C(C)=CCO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)41(52)32-28(55-4)20-27(54-3)21-29(32)58-42(33,25-12-14-26(53-2)15-13-25)40(41)57-39-36(49)35(48)34(47)30(22-46)56-39/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,17-19,22H2,1-4H3,(H,43,50)(H,44,51)

> <INCHI_KEY>
NBXUIJDEFVWGPX-UHFFFAOYSA-N

> <FORMULA>
C42H52N2O14

> <MOLECULAR_WEIGHT>
808.878

> <EXACT_MASS>
808.341854362

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.43656861400063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-N-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid

> <JCHEM_LOGP>
0.15877328400482743

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.495457462591906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.888492872005429

> <JCHEM_PKA_STRONGEST_BASIC>
5.694404538572095

> <JCHEM_POLAR_SURFACE_AREA>
241.93999999999994

> <JCHEM_REFRACTIVITY>
208.17810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid

> <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      -1.764  -6.915   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.465  -5.543   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.628  -4.251   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.329  -2.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.492  -1.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.046  -1.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.884  -0.373   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.411  -0.566   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.939   0.405   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.918  -0.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.170   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.702   0.181   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.134   0.862   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.018   2.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.615   2.937   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.235   4.533   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.500   5.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.364   2.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.071   2.877   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.336   4.503   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.611   2.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.463   3.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.956   3.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.030   4.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.611   5.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.118   6.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.044   4.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.082   0.942   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.535   1.127   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.406   2.606   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -2.909   0.214   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.812  -1.323   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.095  -2.176   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.998  -3.713   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.280  -4.565   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -5.183  -6.102   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -6.466  -6.955   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.845  -6.270   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.369  -8.492   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.989  -9.176   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.651  -9.344   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.554 -10.881   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.837 -11.733   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.884   1.104   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.106   0.576   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.596  -0.942   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.101  -1.265   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.574  -2.731   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.080  -3.054   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.113  -1.912   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.541  -3.873   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.014  -5.339   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.036  -3.550   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.003  -4.692   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.563  -2.084   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.057  -1.761   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.747  -3.037   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.090  -4.329   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8   28   44                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    9   19                                                  
CONECT   19   18   20   21   44                                             
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21    7   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   19    7   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55                                                            
CONECT   57    6   58                                                       
CONECT   58   57    3                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-N-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0,]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidate	Generator

Chemical Formula

C₄₂H₅₂N₂O₁₄

Average Mass

808.8780 Da

Monoisotopic Mass

808.34185 Da

IUPAC Name

4-hydroxy-N-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C12OC3=CC(OC)=CC(OC)=C3C(O)(C1OC1OC(CO)C(O)C(O)C1O)C(C2C(O)=NCCCCN=C(O)C(C)=CCO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)41(52)32-28(55-4)20-27(54-3)21-29(32)58-42(33,25-12-14-26(53-2)15-13-25)40(41)57-39-36(49)35(48)34(47)30(22-46)56-39/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,17-19,22H2,1-4H3,(H,43,50)(H,44,51)

InChI Key

NBXUIJDEFVWGPX-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
Aglaia spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
N-acyl-amine
Oxane
Tertiary alcohol
Cyclic alcohol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Primary alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen 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	0.16	ChemAxon
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	5.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	241.94 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	208.18 m³·mol⁻¹	ChemAxon
Polarizability	85.44 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

73809401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid (NP0214236)

MOL for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

3D MOL for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

3D SDF for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

3D-SDF for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

PDB for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

3D PDB for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

SMILES for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

INCHI for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

Structure for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)

3D Structure for NP0214236 (4-hydroxy-n-[4-({hydroxy[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]methylidene}amino)butyl]-2-methylbut-2-enimidic acid)