NP-MRD: Showing NP-Card for methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate (NP0256707)

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Record Information

Version

2.0

Created at

2022-09-07 21:37:24 UTC

Updated at

2022-09-07 21:37:24 UTC

NP-MRD ID

NP0256707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate

Description

Methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]Docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate is found in Hebanthe eriantha. Methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]Docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519032D          

 65 73  0  0  0  0            999 V2000
   11.1799    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3629    1.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8548    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1636    0.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379    1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5298    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7128    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    3.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    5.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    5.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    5.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    3.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    3.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    1.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863    3.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    3.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    4.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    3.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    2.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    2.7627    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
  3  4  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  7 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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 53 60  1  0  0  0  0
 60 61  1  0  0  0  0
 51 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  5 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

137145  0  0  0  0  0  0  0  0999 V2000
   -4.4782    5.8219    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    5.0434    0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444    3.8699    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    3.5218    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883    3.0095   -0.4463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2320    1.8557   -0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    0.9047    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7174    1.0034    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -0.1396    0.6345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5095   -0.4628    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    0.2723    2.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    0.3229    1.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3695    1.7788    1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.5116    2.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8392    0.1042    3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.0954    2.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -0.9366    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -0.8921    2.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539   -2.1996    2.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -2.6909    0.9469 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4341   -4.0771    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601   -2.0608    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -0.6440    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -0.5573    0.7814 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5598    0.7638    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    1.5468    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319    1.2759   -0.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    2.5785   -1.3630 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7088    3.2155   -1.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    3.2151   -3.1995 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5560    4.5209   -3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    5.5475   -3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    2.0283   -3.9655 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2242    0.9337   -3.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    1.6568   -3.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0923    1.9048   -4.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    2.4337   -2.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5057    1.7069   -1.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.7846    0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9893   -2.2590    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.8728    1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9079   -3.1898    2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.4076    1.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7766   -2.6645    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -1.0253   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -0.0855   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.2344    0.1222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8231   -0.2306   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.7354   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0926    0.5575    0.9776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0407   -0.0415    0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -1.3586    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7183   -1.3780    0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1508   -2.6208    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3344   -3.7497    0.5302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1018   -4.9019    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0310   -3.3725   -0.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2477   -3.0157   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1211   -2.1595   -0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8385   -2.5021   -1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956    1.8097    1.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7383    1.5871    2.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491    2.6708    0.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0672    1.9903   -0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685    6.4625    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    5.0946    2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    6.5035    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672    3.5704   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.0991   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.9476    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -0.2640    2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -1.5522    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.2804    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.1929    3.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.9295    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    2.3760    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    2.1993    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.2607    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151519032D          

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M  END
> <DATABASE_ID>
NP0256707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC6(C)CCC5(C6CC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O18/c1-42(2)24-10-13-45(5)25(44(24,4)12-11-27(42)62-40-36(32(54)31(53)35(63-40)37(57)59-7)64-38-33(55)28(50)22(49)19-60-38)9-8-20-21-16-43(3)14-15-47(21,26(43)17-46(20,45)6)41(58)65-39-34(56)30(52)29(51)23(18-48)61-39/h8,21-36,38-40,48-56H,9-19H2,1-7H3

> <INCHI_KEY>
RMFWYMLKYCMXPZ-UHFFFAOYSA-N

> <FORMULA>
C47H72O18

> <MOLECULAR_WEIGHT>
925.075

> <EXACT_MASS>
924.471865478

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.89675158147102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.8157534483333311

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.303230429364039

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.838941186482687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682616755

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
223.10070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate

> <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      20.869   3.299   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.344   3.514   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.396   2.301   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.972   0.873   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.871   2.516   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.922   1.302   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.397   1.517   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.449   0.304   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.924   0.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.347   1.947   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.822   2.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.874   0.948   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.297   2.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.450  -0.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.502  -1.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.977  -1.478   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.401  -0.050   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.452  -1.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.349   1.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.773   2.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.248   2.806   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.299   1.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.744   0.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.956  -0.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.631  -0.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.253  -1.703   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.371   0.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.450   2.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857   1.563   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.315  -0.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.758  -0.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.876   0.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.882  -1.376   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.520   2.953   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.055   3.074   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.648   4.222   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.310   5.612   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.438   6.881   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.101   8.271   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.229   9.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.306   9.419   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.636   8.392   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.299   9.782   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.509   7.123   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.044   7.244   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.846   5.733   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.718   4.464   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.975  -0.695   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.814  -2.226   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.155  -1.685   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.821   2.945   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.296   3.160   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.719   4.588   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.668   5.801   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.091   7.229   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.566   7.444   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.990   8.872   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.618   6.231   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.093   6.446   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.194   4.803   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.246   3.589   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      14.769   4.158   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.193   5.586   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.294   3.944   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      17.243   5.157   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   32                                             
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30   34                                             
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   17   22   33                                             
CONECT   33   32                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   14    9   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    7   52   62                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   53   61                                                  
CONECT   61   60                                                            
CONECT   62   51   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    5   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0,.0,.0,.0,]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid	Generator
Methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid	Generator

Chemical Formula

C₄₇H₇₂O₁₈

Average Mass

925.0750 Da

Monoisotopic Mass

924.47187 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC6(C)CCC5(C6CC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C47H72O18/c1-42(2)24-10-13-45(5)25(44(24,4)12-11-27(42)62-40-36(32(54)31(53)35(63-40)37(57)59-7)64-38-33(55)28(50)22(49)19-60-38)9-8-20-21-16-43(3)14-15-47(21,26(43)17-46(20,45)6)41(58)65-39-34(56)30(52)29(51)23(18-48)61-39/h8,21-36,38-40,48-56H,9-19H2,1-7H3

InChI Key

RMFWYMLKYCMXPZ-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
Hebanthe eriantha	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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Methyl ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	1.79	ALOGPS
logP	0.82	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	223.1 m³·mol⁻¹	ChemAxon
Polarizability	97.9 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate (NP0256707)

MOL for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

3D MOL for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

3D SDF for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

3D-SDF for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

PDB for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

3D PDB for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

SMILES for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

INCHI for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

Structure for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)

3D Structure for NP0256707 (methyl 6-{[1,2,8,15,19,19-hexamethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)hexacyclo[12.8.0.0²,¹¹.0⁴,⁸.0⁵,¹⁰.0¹⁵,²⁰]docos-11-en-18-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate)