NP-MRD: Showing NP-Card for 2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0326922)

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Record Information

Version

2.0

Created at

2022-09-12 08:59:16 UTC

Updated at

2022-09-12 08:59:16 UTC

NP-MRD ID

NP0326922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[(4,5-Dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]Tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Gynostemma pentaphyllum. 2-[(4,5-Dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]Tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519272D          

 54 61  0  0  0  0            999 V2000
    1.1630   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -0.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356   -2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601   -3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606   -3.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -1.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -3.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -4.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -4.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -4.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -2.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123   -1.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 14 52  1  0  0  0  0
 19 52  1  0  0  0  0
 52 53  1  0  0  0  0
 17 54  1  0  0  0  0
  5 54  1  0  0  0  0
M  END

     RDKit          3D

122129  0  0  0  0  0  0  0  0999 V2000
    2.5368    1.6050    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    0.6256    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    0.8295   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.8002    0.5457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4163   -1.1434    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -2.1502    0.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8901   -3.3847    0.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -4.4045   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -4.0585   -1.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8795   -5.2669   -1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -3.1184   -1.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6222   -3.8127   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -1.9373   -0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4062   -0.7328   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354    0.0458   -0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1026    1.3257   -0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    2.1557    0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6381    1.6747    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    1.6821    2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    2.2729   -0.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3921    2.7935   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702    0.9142   -1.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4080    0.1841   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863    0.0856   -1.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9304    0.7103   -2.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -1.3198    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.0736    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    0.4084    1.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2226    1.1180    2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    0.6595    0.5767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8499   -0.4341    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.1285    0.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0822   -0.9607    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282   -0.8025    0.9815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1091   -2.0649    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311   -2.2146    2.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6100   -2.0118    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854   -3.1953    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    0.3665    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667    0.9817    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235    0.5848   -0.6788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7694    0.6673   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923   -0.7309   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    1.4477   -0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5138    1.9458   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    2.0275   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    1.6501   -0.8908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5902    2.8640    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.6338   -0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0880    1.0327   -0.8687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0428   -0.0953   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.1135   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    2.2431   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.8485   -0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4596    1.3229    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    2.6075    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    1.6544    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    1.4570   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.1597   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    1.4126   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.4181   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.3789   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -5.3768    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -4.6204   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -3.7504   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -5.7905   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.8209   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979   -4.3155   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014   -2.0154    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494   -0.4777    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    3.1806    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379    2.3728    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676    0.6787    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    1.4595    3.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514    2.9554   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251    3.5224   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    1.0532   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540    0.2833   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382   -0.9153   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    0.1752   -3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -2.4443    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -1.0326    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -1.7401    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.3069    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.5129    3.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    2.1176    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    1.2853    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    1.5521    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -0.8174    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -1.2851    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.8209    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443   -3.2546    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7613   -2.0031    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605   -1.4904    3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151519272D          

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M  END
> <DATABASE_ID>
NP0326922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C12CCC(C)(O1)C1CCC3(C)C1C(CC1C4(C)CCC(OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3

> <INCHI_KEY>
VHGOSAQLMJSWDC-UHFFFAOYSA-N

> <FORMULA>
C41H68O13

> <MOLECULAR_WEIGHT>
768.982

> <EXACT_MASS>
768.46599225

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.85724546658264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.3851842819999973

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.691382715945092

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.092172498283444

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873343

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
193.00510000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       2.171  -3.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.633  -3.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.906  -2.950   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.564  -4.557   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.701  -1.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.932  -1.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.270   0.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.121   1.185   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.652   2.517   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.539  -0.108   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.610   1.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.868   3.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.402   3.788   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.167   2.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.135   3.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.070   1.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.437  -0.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.965  -0.605   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.092   0.471   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.585   0.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.511  -1.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.003  -1.389   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.496  -1.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.570  -0.664   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.063  -1.042   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.482  -2.524   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.975  -2.902   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.394  -4.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.320  -5.488   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.739  -6.970   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.827  -5.110   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.753  -6.213   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.408  -3.628   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.915  -3.250   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.841  -4.353   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.260  -5.835   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.186  -6.939   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.605  -8.421   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.098  -8.799   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.693  -6.561   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.620  -7.665   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.275  -5.079   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.782  -4.701   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.348  -3.975   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.930  -2.493   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.151   0.818   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.684   0.973   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.265   2.354   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.658   1.196   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.240   2.678   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.747   3.056   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.673   1.953   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.770   3.489   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.347  -1.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10   54                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8    5                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   52                                             
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18   54                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   52                                                  
CONECT   20   19   21   22   49                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
CONECT   46   24   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   20   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   14   19   53                                             
CONECT   53   52                                                            
CONECT   54   17    5                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₈O₁₃

Average Mass

768.9820 Da

Monoisotopic Mass

768.46599 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C12CCC(C)(O1)C1CCC3(C)C1C(CC1C4(C)CCC(OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)O2

InChI Identifier

InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3

InChI Key

VHGOSAQLMJSWDC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gynostemma pentaphyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Dioxepane
1,3-dioxepane
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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
logP	2.4	ALOGPS
logP	2.39	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.01 m³·mol⁻¹	ChemAxon
Polarizability	84.86 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72769777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0326922)

MOL for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0326922 (2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)