Np mrd loader

Showing NP-Card for parameritannin A1 (NP0036150)

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Record Information
Version2.0
Created at2021-06-20 19:24:01 UTC
Updated at2021-06-30 00:07:39 UTC
NP-MRD IDNP0036150
Secondary Accession NumbersNone
Natural Product Identification
Common Nameparameritannin A1
Provided ByJEOL DatabaseJEOL Logo
DescriptionParameritannin A-1 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. parameritannin A1 is found in Cinnamomum cassia, Cinnamomum philippinense, Parameria laevigata, Parameria laevigata Moldenke and Rumex acetosa. parameritannin A1 was first documented in 2011 (PMID: 21875098). Based on a literature review very few articles have been published on parameritannin A-1.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0036150 (parameritannin A1)


  Mrv1652306202121243D          

132144  0  0  0  0            999 V2000
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    6.3333    2.5769   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    1.7987   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.8538   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.1301   -2.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    0.6646    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    1.4764    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    2.4211    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.3700    2.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.6970    2.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4902    0.6360    3.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.8427    4.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.8596    5.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.6691    6.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6393   -0.5343    5.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.6684    6.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0287   -0.6577    1.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1314   -1.4476    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.4118    0.2450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8860   -0.2468   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.9819   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    2.1111   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0036150 (parameritannin A1)

     RDKit          3D

132144  0  0  0  0  0  0  0  0999 V2000
    7.3216    3.5110   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    2.5769   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    1.7987   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.8538   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.1301   -2.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    0.6646    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    1.4764    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    2.4211    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.3700    2.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.6970    2.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4902    0.6360    3.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.8427    4.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.8596    5.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.6691    6.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.6896    7.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -0.5343    5.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.6684    6.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -0.5585    4.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.6577    1.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1314   -1.4476    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.4118    0.2450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8860   -0.2468   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.9819   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    2.1111   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.0711   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -0.1119   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.3540   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.4003   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -2.5879   -0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -3.7076   -0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0371   -4.1335    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -4.4155    2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -4.5706    3.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -4.4331    4.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -4.4200    5.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -4.2122    3.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -3.9514    3.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -4.1174    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -4.7955   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -4.5370   -2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -5.3568   -3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -5.1633   -4.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -5.9328   -5.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -4.1751   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -3.3714   -4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -2.4085   -4.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -3.5403   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -2.6700   -1.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7952   -3.3649   -0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6817   -4.4996   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.1336   -2.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.1053   -2.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9739    0.9664   -2.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.0286   -3.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.1241   -4.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600    0.7733   -4.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6733    0.6805   -4.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    1.7594   -3.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2754    2.6074   -2.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    1.8651   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    2.2443   -2.8107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4307    1.9817   -4.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    2.4010   -1.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6366    3.5229   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    4.8306   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    5.0398   -2.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    5.9133   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    5.7139    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    6.8370    1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    4.4393    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    3.3403    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    2.0602    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    1.8436    2.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9016    0.4220    2.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.3152    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.5755    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -2.1027    3.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -3.3299    3.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3977    4.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -1.9840    5.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.1392    3.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    2.8556    2.8556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7453    2.8269    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    4.2493    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6665    3.4953   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    1.9097   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.2614   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    3.0313    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    1.3187    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    2.7827    4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    2.7940    6.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.2510    8.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -2.4583    6.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.5104    4.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -1.2449    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.8114    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -1.3212   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    2.8373   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -4.4740    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -4.7452    4.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -4.4838    5.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -3.2525    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -3.9245    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -6.1256   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -6.5734   -4.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -4.0523   -6.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -2.3427   -5.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -2.5406   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -2.6757    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -5.2074   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    1.3056   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.7434   -4.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432   -0.8956   -5.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2077    1.3947   -4.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    3.2074   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    2.6353   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    3.1820   -2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.7543   -4.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.7194   -2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344    5.9929   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    6.9158   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    6.6271    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.9637    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    0.0917    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -2.1417    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -3.4670    4.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -1.4420    5.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.4240    4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    2.6682    3.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    1.9331    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    4.9894    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    4.4203    3.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0036150 (parameritannin A1)


  Mrv1652306202121243D          

132144  0  0  0  0            999 V2000
    7.3216    3.5110   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    2.5769   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    1.7987   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.8538   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.1301   -2.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    0.6646    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    1.4764    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    2.4211    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.3700    2.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.6970    2.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4902    0.6360    3.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.8427    4.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.8596    5.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.6691    6.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.6896    7.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -0.5343    5.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.6684    6.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -0.5585    4.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.6577    1.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1314   -1.4476    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.4118    0.2450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8860   -0.2468   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.9819   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    2.1111   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.0711   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -0.1119   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.3540   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0036150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])C2=C3O[C@@]4(OC5=C([H])C(O[H])=C([H])C(O[H])=C5[C@]([H])(C3=C3O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([H])(C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])C3=C2O[H])[C@@]4([H])O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44-,45+,46-,51-,52-,53-,54-,55-,59-,60+/m1/s1

> <INCHI_KEY>
MIKRORKCMXNOCX-DYNSHIFESA-N

> <FORMULA>
C60H48O24

> <MOLECULAR_WEIGHT>
1153.02

> <EXACT_MASS>
1152.253552426

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
110.72234455209737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
6.231808093333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.986185605353697

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.600382657672638

> <JCHEM_PKA_STRONGEST_BASIC>
-5.040944334397143

> <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001

> <JCHEM_REFRACTIVITY>
289.2129

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0036150 (parameritannin A1)

     RDKit          3D

132144  0  0  0  0  0  0  0  0999 V2000
    7.3216    3.5110   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    2.5769   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    1.7987   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.8538   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.1301   -2.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969    0.6646    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    1.4764    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    2.4211    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.3700    2.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.6970    2.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4902    0.6360    3.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.8427    4.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    1.8596    5.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.6691    6.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.6896    7.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -0.5343    5.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.6684    6.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -0.5585    4.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.6577    1.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1314   -1.4476    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.4118    0.2450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8860   -0.2468   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.9819   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    2.1111   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    1.0711   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -0.1119   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.3540   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.4003   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -2.5879   -0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -3.7076   -0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0371   -4.1335    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -4.4155    2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -4.5706    3.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -4.4331    4.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -4.4200    5.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -4.2122    3.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -3.9514    3.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -4.1174    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -4.7955   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -4.5370   -2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -5.3568   -3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -5.1633   -4.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -5.9328   -5.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -4.1751   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -3.3714   -4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -2.4085   -4.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -3.5403   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -2.6700   -1.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7952   -3.3649   -0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6817   -4.4996   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.1336   -2.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.1053   -2.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9739    0.9664   -2.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.0286   -3.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.1241   -4.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600    0.7733   -4.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6733    0.6805   -4.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    1.7594   -3.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2754    2.6074   -2.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    1.8651   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    2.2443   -2.8107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4307    1.9817   -4.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    2.4010   -1.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6366    3.5229   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    4.8306   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    5.0398   -2.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    5.9133   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    5.7139    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    6.8370    1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    4.4393    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    3.3403    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    2.0602    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    1.8436    2.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9016    0.4220    2.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6665    3.4953   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    1.9097   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0036150 (parameritannin A1)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       7.322   3.511  -0.366  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.333   2.577  -0.262  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.956   1.799  -1.348  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.942   0.854  -1.195  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.639   0.130  -2.315  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.297   0.665   0.040  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.697   1.476   1.120  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.714   2.421   0.970  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.187   1.370   2.392  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.920   0.697   2.472  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.490   0.636   3.938  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.388   1.843   4.660  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.917   1.860   5.976  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.538   0.669   6.575  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.050   0.690   7.849  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.639  -0.534   5.888  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.195  -1.668   6.511  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.118  -0.559   4.583  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.029  -0.658   1.754  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.131  -1.448   2.281  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.243  -0.412   0.245  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.886  -0.247  -0.468  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.337   0.982  -0.871  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.060   2.111  -0.604  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.072   1.071  -1.496  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.655  -0.112  -1.717  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.120  -1.354  -1.363  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.111  -1.400  -0.702  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.610  -2.588  -0.246  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.703  -3.708  -0.010  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.037  -4.133   1.431  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.062  -4.415   2.408  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.407  -4.571   3.758  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.729  -4.433   4.140  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.059  -4.420   5.465  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.712  -4.212   3.188  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.983  -3.951   3.619  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.386  -4.117   1.841  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.062  -4.795  -0.891  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.781  -4.537  -2.214  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.427  -5.357  -3.140  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.191  -5.163  -4.495  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.805  -5.933  -5.440  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.319  -4.175  -4.936  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.335  -3.371  -4.003  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.204  -2.409  -4.426  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.124  -3.540  -2.630  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.834  -2.670  -1.600  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.795  -3.365  -0.239  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.682  -4.500  -0.216  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.906  -0.134  -2.273  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.619   1.105  -2.210  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.974   0.966  -2.894  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.217  -0.029  -3.860  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.459  -0.124  -4.492  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.460   0.773  -4.157  0.00  0.00           C+0
HETATM   57  O   UNK     0      -7.673   0.681  -4.776  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.241   1.759  -3.200  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.275   2.607  -2.913  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.007   1.865  -2.566  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.785   2.244  -2.811  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.431   1.982  -4.187  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.486   2.401  -1.991  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.637   3.523  -0.951  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.287   4.831  -1.340  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.198   5.040  -2.602  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.408   5.913  -0.479  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.905   5.714   0.800  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.988   6.837   1.575  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.287   4.439   1.240  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.126   3.340   0.363  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.464   2.060   0.742  0.00  0.00           O+0
HETATM   73  C   UNK     0      -1.477   1.844   2.162  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.902   0.422   2.511  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.777  -0.315   1.695  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.233  -1.575   2.090  0.00  0.00           C+0
HETATM   77  C   UNK     0      -2.806  -2.103   3.298  0.00  0.00           C+0
HETATM   78  O   UNK     0      -3.259  -3.330   3.688  0.00  0.00           O+0
HETATM   79  C   UNK     0      -1.928  -1.398   4.113  0.00  0.00           C+0
HETATM   80  O   UNK     0      -1.551  -1.984   5.289  0.00  0.00           O+0
HETATM   81  C   UNK     0      -1.478  -0.139   3.732  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.404   2.856   2.856  0.00  0.00           C+0
HETATM   83  O   UNK     0      -3.745   2.827   2.339  0.00  0.00           O+0
HETATM   84  C   UNK     0      -1.837   4.249   2.632  0.00  0.00           C+0
HETATM   85  H   UNK     0       7.667   3.495  -1.274  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.434   1.910  -2.316  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.755  -0.261  -2.220  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.024   3.031   1.814  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.160   1.319   1.980  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.677   2.783   4.191  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.845   2.794   6.524  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.935  -0.251   8.092  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.490  -2.458   6.007  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.171  -1.510   4.069  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.121  -1.245   1.915  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.865  -0.811   2.415  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.710  -1.321  -0.163  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.799   2.837  -1.196  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.996  -4.474   2.155  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.366  -4.745   4.501  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.039  -4.484   5.465  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.327  -3.252   3.017  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.174  -3.925   1.115  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.108  -6.126  -2.789  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.385  -6.573  -4.995  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.155  -4.052  -6.002  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.154  -2.343  -5.394  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.882  -2.541  -1.894  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.155  -2.676   0.532  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.270  -5.207  -0.746  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.842   1.306  -1.157  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.438  -0.743  -4.124  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.643  -0.896  -5.233  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.208   1.395  -4.375  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.991   3.207  -2.202  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.837   2.635  -1.819  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.353   3.182  -2.827  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.250   1.754  -4.661  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.283   2.719  -2.709  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.334   5.993  -2.743  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.124   6.916  -0.784  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.368   6.627   2.441  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.444   1.964   2.519  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.131   0.092   0.751  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.912  -2.142   1.458  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.862  -3.467   4.572  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.857  -1.442   5.712  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.820   0.424   4.388  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.478   2.668   3.933  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.098   1.933   2.504  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.624   4.989   2.821  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.015   4.420   3.339  0.00  0.00           H+0
CONECT    1    2   85                                                       
CONECT    2    3    8    1                                                  
CONECT    3    4    2   86                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4   87                                                       
CONECT    6    4    7   21                                                  
CONECT    7    8    6    9                                                  
CONECT    8    2    7   88                                                  
CONECT    9    7   10                                                       
CONECT   10   19    9   11   89                                             
CONECT   11   10   18   12                                                  
CONECT   12   13   11   90                                                  
CONECT   13   14   12   91                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   92                                                       
CONECT   16   18   14   17                                                  
CONECT   17   16   93                                                       
CONECT   18   11   16   94                                                  
CONECT   19   21   10   20   95                                             
CONECT   20   19   96                                                       
CONECT   21    6   19   22   97                                             
CONECT   22   23   28   21                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   98                                                       
CONECT   25   23   26   63                                                  
CONECT   26   27   25   51                                                  
CONECT   27   48   28   26                                                  
CONECT   28   22   27   29                                                  
CONECT   29   30   28                                                       
CONECT   30   29   49   39   31                                             
CONECT   31   30   38   32                                                  
CONECT   32   33   31   99                                                  
CONECT   33   34   32  100                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34  101                                                       
CONECT   36   37   38   34                                                  
CONECT   37   36  102                                                       
CONECT   38   31   36  103                                                  
CONECT   39   40   30                                                       
CONECT   40   41   47   39                                                  
CONECT   41   42   40  104                                                  
CONECT   42   43   44   41                                                  
CONECT   43   42  105                                                       
CONECT   44   45   42  106                                                  
CONECT   45   46   47   44                                                  
CONECT   46   45  107                                                       
CONECT   47   45   40   48                                                  
CONECT   48   27   47   49  108                                             
CONECT   49   50   48   30  109                                             
CONECT   50   49  110                                                       
CONECT   51   26   52                                                       
CONECT   52   61   51   53  111                                             
CONECT   53   52   60   54                                                  
CONECT   54   55   53  112                                                  
CONECT   55   56   54  113                                                  
CONECT   56   58   55   57                                                  
CONECT   57   56  114                                                       
CONECT   58   60   56   59                                                  
CONECT   59   58  115                                                       
CONECT   60   53   58  116                                                  
CONECT   61   63   52   62  117                                             
CONECT   62   61  118                                                       
CONECT   63   64   25   61  119                                             
CONECT   64   63   65   71                                                  
CONECT   65   66   67   64                                                  
CONECT   66   65  120                                                       
CONECT   67   68   65  121                                                  
CONECT   68   69   67   70                                                  
CONECT   69   68  122                                                       
CONECT   70   71   68   84                                                  
CONECT   71   70   64   72                                                  
CONECT   72   73   71                                                       
CONECT   73   82   72   74  123                                             
CONECT   74   81   75   73                                                  
CONECT   75   76   74  124                                                  
CONECT   76   77   75  125                                                  
CONECT   77   79   76   78                                                  
CONECT   78   77  126                                                       
CONECT   79   81   77   80                                                  
CONECT   80   79  127                                                       
CONECT   81   74   79  128                                                  
CONECT   82   84   83   73  129                                             
CONECT   83   82  130                                                       
CONECT   84   82   70  131  132                                             
CONECT   85    1                                                            
CONECT   86    3                                                            
CONECT   87    5                                                            
CONECT   88    8                                                            
CONECT   89   10                                                            
CONECT   90   12                                                            
CONECT   91   13                                                            
CONECT   92   15                                                            
CONECT   93   17                                                            
CONECT   94   18                                                            
CONECT   95   19                                                            
CONECT   96   20                                                            
CONECT   97   21                                                            
CONECT   98   24                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   35                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   41                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   46                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   52                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   57                                                            
CONECT  115   59                                                            
CONECT  116   60                                                            
CONECT  117   61                                                            
CONECT  118   62                                                            
CONECT  119   63                                                            
CONECT  120   66                                                            
CONECT  121   67                                                            
CONECT  122   69                                                            
CONECT  123   73                                                            
CONECT  124   75                                                            
CONECT  125   76                                                            
CONECT  126   78                                                            
CONECT  127   80                                                            
CONECT  128   81                                                            
CONECT  129   82                                                            
CONECT  130   83                                                            
CONECT  131   84                                                            
CONECT  132   84                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  288    0
END
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3D PDB for NP0036150 (parameritannin A1)

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SMILES for NP0036150 (parameritannin A1)
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])C2=C3O[C@@]4(OC5=C([H])C(O[H])=C([H])C(O[H])=C5[C@]([H])(C3=C3O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([H])(C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])C3=C2O[H])[C@@]4([H])O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H]
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INCHI for NP0036150 (parameritannin A1)
InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44-,45+,46-,51-,52-,53-,54-,55-,59-,60+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC60H48O24
Average Mass1153.0200 Da
Monoisotopic Mass1152.25355 Da
IUPAC Name(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
Traditional Name(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])C2=C3O[C@@]4(OC5=C([H])C(O[H])=C([H])C(O[H])=C5[C@]([H])(C3=C3O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([H])(C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])C3=C2O[H])[C@@]4([H])O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H]
InChI Identifier
InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44-,45+,46-,51-,52-,53-,54-,55-,59-,60+/m1/s1
InChI KeyMIKRORKCMXNOCX-DYNSHIFESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD at  280K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cinnamomum aromaticumJEOL database
    • Killday, K. B., et al, J. Nat. Prod. 74, 1833 (2011)
Cinnamomum philippinenseLOTUS Database
Parameria laevigataLOTUS Database
Parameria laevigata MOLDENKEPlant
Rumex acetosaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.1ALOGPS
logP6.23ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.6ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area430.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity289.21 m³·mol⁻¹ChemAxon
Polarizability110.72 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17302619  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID69306  
Good Scents IDNot Available
References
General References
  1. Killday KB, Davey MH, Glinski JA, Duan P, Veluri R, Proni G, Daugherty FJ, Tempesta MS: Bioactive A-type proanthocyanidins from Cinnamomum cassia. J Nat Prod. 2011 Sep 23;74(9):1833-41. doi: 10.1021/np1007944. Epub 2011 Aug 29. [PubMed:21875098  ] 
  2. Killday, K. B., et al. (2011). Killday, K. B., et al, J. Nat. Prod. 74, 1833 (2011). J. Nat. Prod..