NP-MRD: Showing NP-Card for Notoginsenoside Ft1 (NP0139936)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 20:17:27 UTC

Updated at

2022-06-29 20:17:28 UTC

NP-MRD ID

NP0139936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside Ft1

Description

Notoginsenoside Ft1 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Notoginsenoside Ft1 is found in Centella asiatica. Notoginsenoside Ft1 was first documented in 2020 (PMID: 33041793). Based on a literature review a small amount of articles have been published on Notoginsenoside Ft1 (PMID: 34858173) (PMID: 34221867) (PMID: 33538667) (PMID: 33283301).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222172D          

 64 70  0  0  1  0            999 V2000
    4.8675   -3.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    1.1386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6264    1.9145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4385    2.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9704    1.4290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6901    0.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    3.3211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8431    3.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1234    4.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9355    4.8730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4673    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 31 36  1  1  0  0  0
 30 37  1  6  0  0  0
 29 38  1  1  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 40 49  1  1  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 53 56  1  1  0  0  0
 52 57  1  6  0  0  0
 51 58  1  1  0  0  0
 20 59  1  6  0  0  0
 16 60  1  6  0  0  0
 13 61  1  6  0  0  0
 11 62  1  1  0  0  0
  6 63  1  6  0  0  0
  2 64  1  0  0  0  0
M  END

     RDKit          3D

144150  0  0  0  0  0  0  0  0999 V2000
   11.2456    2.5996   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    1.5792   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060    1.3124   -3.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619    0.9078   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803    1.1222   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1632   -0.0168    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488   -1.2721    0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7857   -2.0009   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1089   -2.1665    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0402   -1.4406    0.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9377   -1.2974    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.8615    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.9597    1.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5577   -2.4021    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012   -0.5114    0.4893 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5514   -0.5891   -0.9164 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3886    0.2508   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -0.1031   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -0.4150   -0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7797    0.0343   -0.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6364    1.4529   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -0.7968   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -0.6059   -2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -0.5923   -0.8917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0350    0.3721   -1.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.2106   -1.5788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2698   -0.1225   -3.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -0.5679   -3.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4866   -1.0665   -4.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -0.0340   -5.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646    0.5875   -3.2700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7884    0.1672   -3.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527    1.2465   -1.9626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6773    2.5183   -2.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    0.5270   -0.9736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1375   -0.3374   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.0689    1.1076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6141   -0.9049    1.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259   -0.3061    3.1574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3773   -1.4143    4.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -2.4096    3.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849    0.8163    3.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5081    2.0179    3.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    0.8588    2.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4979    0.2333    3.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5876    0.2123    1.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4777    0.8451    0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377    0.0312    0.4037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6612   -0.0198   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3226    1.0571   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8071    1.0866   -1.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6272    0.7932   -2.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9476    0.1414    0.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2019    0.2291    0.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8455    0.5487    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1075   -0.0981    2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.2580    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    1.0363    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.3285    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.3609    0.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3183    0.3209    1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.2137    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -0.0354    1.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1696    1.3951    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5648    3.3997   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7097    2.0592   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    3.0983   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1920    1.0224   -4.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5182    2.1953   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392    0.4592   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0796    0.1815   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    1.9150    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026    1.6867   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2933   -0.2113    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    0.3548    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8119   -1.8052   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8113   -3.1139   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925   -1.8496   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701   -3.0742    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -2.4917    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -2.3170    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548   -0.6282    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -1.6362    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0902    3.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -2.7004    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -2.7463    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -3.0678    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    0.5314    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.6104   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    0.1165   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    0.9559   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -0.6543   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -1.5465   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    1.5969   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    2.2081   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    1.5650   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -1.8462   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -0.3228   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -1.4518   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.2952   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.5793   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -1.2914   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -1.3926   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -1.9754   -4.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -1.3238   -5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -0.3768   -6.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    1.2753   -4.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9517    0.0491   -4.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    1.4714   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    2.7469   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    1.3385   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    1.0108    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -0.0147    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -1.7883    4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -0.9106    5.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192   -2.8890    3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.7492    4.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    2.7597    3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8698    1.9088    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    0.9079    4.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9735   -0.8418    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4234   -0.9926    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2742    0.9374   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8839    2.0376   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851    2.1006   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0788    1.6290   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7151   -0.8890   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1243   -0.0992    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8255    1.6418    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7397   -1.0254    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    0.8308    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    1.2016    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    1.9160    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.0211    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.2479    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.6480    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -1.4618    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.4102    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -0.0138    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.3561    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -1.2573    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.8111    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    2.0657    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    1.5759    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 24 57  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  6
 15 10  1  0
 63 19  1  0
 63 13  1  0
 60 20  1  0
 35 26  1  0
 46 37  1  0
 55 48  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  3 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  8 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  0
 10 80  1  1
 11 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 14 85  1  0
 14 86  1  0
 14 87  1  0
 15 88  1  1
 16 89  1  6
 17 90  1  0
 18 91  1  0
 18 92  1  0
 19 93  1  1
 21 94  1  0
 21 95  1  0
 21 96  1  0
 22 97  1  0
 22 98  1  0
 23 99  1  0
 23100  1  0
 24101  1  1
 26102  1  6
 28103  1  1
 29104  1  0
 29105  1  0
 30106  1  0
 31107  1  6
 32108  1  0
 33109  1  1
 34110  1  0
 35111  1  1
 37112  1  6
 39113  1  6
 40114  1  0
 40115  1  0
 41116  1  0
 42117  1  1
 43118  1  0
 44119  1  6
 45120  1  0
 46121  1  1
 48122  1  1
 50123  1  0
 50124  1  0
 51125  1  1
 52126  1  0
 53127  1  6
 54128  1  0
 55129  1  1
 56130  1  0
 58131  1  0
 58132  1  0
 58133  1  0
 59134  1  0
 59135  1  0
 59136  1  0
 60137  1  1
 61138  1  0
 61139  1  0
 62140  1  0
 62141  1  0
 64142  1  0
 64143  1  0
 64144  1  0
M  END


  Mrv1652306292222172D          

 64 70  0  0  1  0            999 V2000
    4.8675   -3.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    1.1386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6264    1.9145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4385    2.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9704    1.4290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6901    0.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    3.3211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8431    3.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1234    4.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9355    4.8730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4673    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 31 36  1  1  0  0  0
 30 37  1  6  0  0  0
 29 38  1  1  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 40 49  1  1  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 53 56  1  1  0  0  0
 52 57  1  6  0  0  0
 51 58  1  1  0  0  0
 20 59  1  6  0  0  0
 16 60  1  6  0  0  0
 13 61  1  6  0  0  0
 11 62  1  1  0  0  0
  6 63  1  6  0  0  0
  2 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(35(55)33(53)26(19-48)60-41)64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47+/m0/s1

> <INCHI_KEY>
LLXVPTXOKTYXHU-UGGLCNOCSA-N

> <FORMULA>
C47H80O17

> <MOLECULAR_WEIGHT>
917.14

> <EXACT_MASS>
916.539551116

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.60886306597541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-14-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.8497658100000014

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.525548365633565

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.018333372712242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838020447212

> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997

> <JCHEM_REFRACTIVITY>
228.51330000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-14-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       9.086  -6.975   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.141  -5.759   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.721  -4.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.247  -4.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.827  -2.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.098  -0.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.637  -3.939   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.246   2.125   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.769   3.574   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.285   3.845   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.278   2.667   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.755   1.219   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.239   0.948   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.748   0.042   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.224  -1.407   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.794   2.939   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.809   5.293   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.777   4.751   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.300   6.199   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.307   7.377   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.830   8.825   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.346   9.096   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.339   7.919   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.816   6.471   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.869  10.545   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.838  10.002   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.791   7.106   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.351   2.583   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.985   2.670   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.666  -2.425   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       6.615  -5.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   63                                             
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   62                                             
CONECT   12   11    8   13                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   60                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   59                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49   40   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   53                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   20                                                            
CONECT   60   16                                                            
CONECT   61   13                                                            
CONECT   62   11                                                            
CONECT   63    6                                                            
CONECT   64    2                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₀O₁₇

Average Mass

917.1400 Da

Monoisotopic Mass

916.53955 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(35(55)33(53)26(19-48)60-41)64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47+/m0/s1

InChI Key

LLXVPTXOKTYXHU-UGGLCNOCSA-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
Centella asiatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroidal glycoside
Oligosaccharide
20-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
14-alpha-methylsteroid
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30773367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91973814

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li S, Ye M, Chen Y, Zhang Y, Li J, Liu W, Li H, Peng K: Screening of a Small Molecule Compound Library Identifies Toosendanin as an Inhibitor Against Bunyavirus and SARS-CoV-2. Front Pharmacol. 2021 Nov 11;12:735223. doi: 10.3389/fphar.2021.735223. eCollection 2021. [PubMed:34858173 ]
Ding L, Yang Q, Zhang E, Wang Y, Sun S, Yang Y, Tian T, Ju Z, Jiang L, Wang X, Wang Z, Huang W, Yang L: Notoginsenoside Ft1 acts as a TGR5 agonist but FXR antagonist to alleviate high fat diet-induced obesity and insulin resistance in mice. Acta Pharm Sin B. 2021 Jun;11(6):1541-1554. doi: 10.1016/j.apsb.2021.03.038. Epub 2021 Mar 30. [PubMed:34221867 ]
Zhang H, Chen R, Xu C, Zhang Y, Tian Q, Wang B, Zhang G, Guan Y, Yan J: Simultaneous Determination of Saponins and Lignans in Rat Plasma by UPLC- MS/MS and its Application to a Pharmacokinetic Study of Shenqi Jiangtang Granule. Curr Drug Metab. 2021;22(3):224-231. doi: 10.2174/1389200222666210203182232. [PubMed:33538667 ]
Ju Z, He C, Li J, Yang L, Wang Z: A rapid and sensitive ultra-high-pressure liquid chromatography-tandem mass spectrometry method for the determination of notoginsenoside Ft1 in rat plasma with application to pharmacokinetic study. Biomed Chromatogr. 2021 Apr;35(4):e5042. doi: 10.1002/bmc.5042. Epub 2021 Jan 13. [PubMed:33283301 ]
Zhang H, Pan D, Wu X, Su W, Tang X, Zhao D, Sun L, Song B, Bai X, Li X: Platelet Protease Activated Receptor 1 Is Involved in the Hemostatic Effect of 20(S)-Protopanaxadiol by Regulating Calcium Signaling. Front Pharmacol. 2020 Sep 18;11:549150. doi: 10.3389/fphar.2020.549150. eCollection 2020. [PubMed:33041793 ]

Showing NP-Card for Notoginsenoside Ft1 (NP0139936)

MOL for NP0139936 (Notoginsenoside Ft1)

3D MOL for NP0139936 (Notoginsenoside Ft1)

3D SDF for NP0139936 (Notoginsenoside Ft1)

3D-SDF for NP0139936 (Notoginsenoside Ft1)

PDB for NP0139936 (Notoginsenoside Ft1)

3D PDB for NP0139936 (Notoginsenoside Ft1)

SMILES for NP0139936 (Notoginsenoside Ft1)

INCHI for NP0139936 (Notoginsenoside Ft1)

Structure for NP0139936 (Notoginsenoside Ft1)

3D Structure for NP0139936 (Notoginsenoside Ft1)