NP-MRD: Showing NP-Card for (1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate (NP0219809)

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Record Information

Version

2.0

Created at

2022-09-05 20:55:31 UTC

Updated at

2022-09-05 20:55:31 UTC

NP-MRD ID

NP0219809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate

Description

Rubianoside I belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate is found in Rubia yunnanensis. Based on a literature review very few articles have been published on rubianoside I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222552D          

 48 54  0  0  1  0            999 V2000
    4.6735   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -2.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306   -0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384   -0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7138   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    0.6440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8891   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.7137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4151    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    0.7369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0275   -0.1134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6175    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9964    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    1.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0631    2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    1.4163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7125    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    1.3930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5371    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1449    2.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.3466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5787    1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    0.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7956    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878   -0.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7553   -0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -1.5799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7151   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -3.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722   -1.6031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3644   -2.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047   -0.9006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2293   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125   -0.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4449    0.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    0.1091    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 14 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
 12 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26  9  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
 21 47  1  1  0  0  0
 47 48  1  0  0  0  0
 15 48  1  1  0  0  0
M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
    2.6732    3.9380    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    3.0361    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    3.4470   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.7874    0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    0.9371   -0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3961    0.6557   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -0.5991   -0.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8480   -1.6484   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.2991   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    0.4980   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148    0.9360   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634    0.3502   -0.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0495   -0.9575   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    1.3229   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8629    1.5536   -1.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8388    0.4976   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    0.5028    0.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8816   -0.8655    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2876   -1.3555    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0100   -0.8539    2.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    1.2474    0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6176    1.0352    1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -0.0667    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    0.2020    0.3665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0311    1.4814    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.8565    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1007   -1.1985    1.4853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9405   -2.0767    2.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -1.9920    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.9707    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5352   -1.3412    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -1.4096    2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.6946    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -0.2752    0.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1956   -0.6936   -1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -0.4927   -0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1669    0.3127   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    0.7249   -1.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0091    1.8288   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006    2.9474   -2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424   -0.4578   -1.0575 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9378   -0.5399    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6203   -1.7572   -1.3564 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5847   -1.9721   -2.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564   -1.8237   -0.7316 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2970   -2.3454    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    2.7149    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    2.7442   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    3.5802    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    4.9719    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    4.0002    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    1.5054   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.5755   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    0.5903   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -2.6673   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.5727   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -1.4445   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.9036   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    2.0394   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    0.6052   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -1.7091   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.4353   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7041   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    2.3305   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    1.6919   -2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491    0.8729   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -0.4815   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6533    1.0444    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1933   -1.6301    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2464   -1.7037   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4938   -2.2308    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0385   -0.5923    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -1.2590    3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    0.1381    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8680   -1.5389    2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    2.0023    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    0.7835    2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -1.0593    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    0.0555    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    1.3228    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    1.8263    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    2.2907   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -1.8157   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -0.3574    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -2.0725    3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -2.8148    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -2.3477    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -0.0345    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.9982    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -0.8334    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2980   -2.6951   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -3.4265    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -3.1600    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    0.1262    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -0.0202    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2218    1.1155   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769    2.1055   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2397    1.4708   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    3.1826   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1285   -0.3241   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0680   -1.4765    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -2.5765   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945   -1.0832   -3.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -2.5290   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -3.2708    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7777    2.9291    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    3.3609    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  0
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 48 47  1  0
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 29 30  1  0
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 34  5  1  0
  5  6  1  0
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  7  9  1  0
  9 10  2  0
 10 11  1  0
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  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 21 17  1  0
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 45 36  1  0
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 47107  1  0
 47108  1  0
 22 76  1  0
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 23 78  1  0
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 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  6
 27 84  1  1
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  1
 32 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  1
 36 96  1  1
 38 97  1  1
 39 98  1  0
 39 99  1  0
 40100  1  0
 41101  1  6
 42102  1  0
 43103  1  1
 44104  1  0
 45105  1  6
 46106  1  0
  5 52  1  6
  6 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652309052222552D          

 48 54  0  0  1  0            999 V2000
    4.6735   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982   -1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -2.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306   -0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384   -0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7138   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    0.6440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8891   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.7137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4151    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    0.7369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0275   -0.1134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6175    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9964    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    1.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0631    2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    1.4163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7125    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    1.3930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5371    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1449    2.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    1.3466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5787    1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    0.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7956    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878   -0.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7553   -0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -1.5799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7151   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -3.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722   -1.6031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3644   -2.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047   -0.9006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2293   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125   -0.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4449    0.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    0.1091    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 14 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
 12 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26  9  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
 21 47  1  1  0  0  0
 47 48  1  0  0  0  0
 15 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0219809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1C[C@H]2OC[C@@]11CC[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C[C@]5(C)C4=CC[C@]3(C)[C@@H]21)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37+,38-/m0/s1

> <INCHI_KEY>
NCVHJBCXBZFWRS-IYIJGHSYSA-N

> <FORMULA>
C38H60O10

> <MOLECULAR_WEIGHT>
676.888

> <EXACT_MASS>
676.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.15872066223264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5S,6S,8R,10R,11R,13S,17R,18R,19R,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-(propan-2-yl)-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricos-14-en-11-yl acetate

> <JCHEM_LOGP>
2.248901789999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200034867785156

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210419192669635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4471285827079682

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
176.3567

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6S,8R,10R,11R,13S,17R,18R,19R,22S)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricos-14-en-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.724  -2.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.263  -2.862   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.995  -4.217   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.071  -1.551   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.338  -0.196   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.799  -0.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.067   1.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.260  -0.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.528   1.245   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.720  -0.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.181  -0.023   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.449   1.332   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.641   0.021   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.909   1.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.918  -0.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.019   0.865   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.638   2.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.727   3.446   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.214   3.047   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.328   4.933   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.177   2.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.984   4.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.524   3.999   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.256   2.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.063   3.955   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.795   2.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.603   3.912   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.871   5.267   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.142   3.868   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.874   2.514   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.414   2.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.189   3.994   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.875   2.956   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.146   1.115   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.685   1.072   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.417  -0.283   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.610  -1.594   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.342  -2.949   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.535  -4.261   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.267  -5.615   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.881  -2.993   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.614  -4.347   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.689  -1.681   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.228  -1.724   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.957  -0.326   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.764   0.985   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.053   1.696   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.435   0.204   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   30                                             
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   24                                             
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   14   22   47                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   12   25   26                                             
CONECT   25   24                                                            
CONECT   26   24    9   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    7   31                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31    5   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   21   48                                                       
CONECT   48   47   15                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₀

Average Mass

676.8880 Da

Monoisotopic Mass

676.41865 Da

IUPAC Name

(1S,4S,5S,6S,8R,10R,11R,13S,17R,18R,19R,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-(propan-2-yl)-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricos-14-en-11-yl acetate

Traditional Name

(1S,4S,5S,6S,8R,10R,11R,13S,17R,18R,19R,22S)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tricos-14-en-11-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1C[C@H]2OC[C@@]11CC[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C[C@]5(C)C4=CC[C@]3(C)[C@@H]21)OC(C)=O

InChI Identifier

InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37+,38-/m0/s1

InChI Key

NCVHJBCXBZFWRS-IYIJGHSYSA-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
Rubia yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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
logP	2.25	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.36 m³·mol⁻¹	ChemAxon
Polarizability	76.16 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

C00031240

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

24941983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate (NP0219809)

MOL for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

3D MOL for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

3D SDF for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

3D-SDF for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

PDB for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

3D PDB for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

SMILES for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

INCHI for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

Structure for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)

3D Structure for NP0219809 ((1s,4s,5s,6s,8r,10r,11r,13s,17r,18r,19r,22s)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricos-14-en-11-yl acetate)