NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate (NP0301039)

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Record Information

Version

2.0

Created at

2022-09-10 13:46:10 UTC

Updated at

2022-09-10 13:46:10 UTC

NP-MRD ID

NP0301039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate

Description

4,5-Dihydroxy-2-({13-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2,6,6,11,15-hexamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl}oxy)oxan-3-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate is found in Astragalus sieversianus. 4,5-Dihydroxy-2-({13-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2,6,6,11,15-hexamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl}oxy)oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261500232D          

 57 63  0  0  0  0            999 V2000
    9.9799    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    4.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    4.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 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
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 19 55  1  0  0  0  0
 14 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

129135  0  0  0  0  0  0  0  0999 V2000
    8.0350    0.6538   -3.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    0.3979   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591   -0.7519   -1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    1.3964   -0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    1.1760    0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8446    1.3976    1.5775 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4301    2.6488    1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023    1.3596    2.8968 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4865    0.1083    2.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    2.4738    2.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.0608    1.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    2.0493    0.7329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.3282    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    1.3308    0.6114 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3311    1.9749    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.2374    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    0.9740   -0.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6874    1.1429   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.2389    0.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9326   -1.4926   -0.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6485   -2.5928    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -3.5114   -0.8302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2054   -4.7043   -0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -5.3951   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309   -6.0594   -1.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3235   -5.9781   -3.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -5.3763   -0.8429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8943   -5.6901   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -3.8646   -1.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8280   -3.4515   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -1.7340    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -0.5733   -0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8112    0.7396    0.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8487    0.8515    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    1.7783   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.6142    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    0.2952   -0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9566    0.3273   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -0.1664    0.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1291    0.6246    0.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2183   -0.3444    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737    1.7696    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2774    2.9865    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328    2.4323   -0.7067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9370    2.9636   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1345    2.4994   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    4.4718   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1309    2.5320   -2.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5538    1.0747   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.6845    1.7994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3513   -1.5197    2.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7391   -0.8804    0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9224   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -0.0731    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5417   -0.4898   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5133    0.1058    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643    0.5621    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    3.0433    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    1.4749    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574   -0.5715    2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    3.2189    3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    2.0304    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.4668   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.9284   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    2.9463    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.2641    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    2.9182    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    2.9053   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    2.1013   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.3624   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    0.2914   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1096   -5.6695    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2939   -1.8356    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -2.6514   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.5172   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.0825    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -0.0906    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0301039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(O)COC1OC1CCC2(C)C(C(CC3C4(C)CC(O)C(C5(C)CCC(O5)C(C)(C)O)C4(C)CCC23C)OC2OCC(O)C(O)C2O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O14/c1-21(44)54-32-30(49)24(47)20-53-36(32)56-27-11-13-40(7)34(37(27,2)3)25(55-35-31(50)29(48)23(46)19-52-35)17-26-39(40,6)15-16-41(8)33(22(45)18-42(26,41)9)43(10)14-12-28(57-43)38(4,5)51/h22-36,45-51H,11-20H2,1-10H3

> <INCHI_KEY>
CRQJNUDJAFTKLZ-UHFFFAOYSA-N

> <FORMULA>
C43H72O14

> <MOLECULAR_WEIGHT>
813.035

> <EXACT_MASS>
812.492206998

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.32753525485296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-({13-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2,6,6,11,15-hexamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)oxan-3-yl acetate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.6682118896666678

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.801299716139862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.138281898666692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.875943152661687

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
204.17230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-({13-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2,6,6,11,15-hexamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      18.629   3.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.106   2.125   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.099   0.948   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.605  -1.308   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.286  -2.293   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.868  -0.413   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.490  -1.139   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.219  -2.655   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.306  -2.866   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.286  -3.766   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.354  -4.876   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.176  -4.833   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.397  -2.698   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.064   4.573   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.071   5.750   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.555   5.479   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.563   6.657   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.086   8.105   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.093   9.282   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.602   8.376   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.125   9.824   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.594   7.199   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.110   7.470   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   20   55                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   22   27   34                                             
CONECT   34   33                                                            
CONECT   35   29   36   37   40                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   20   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   19   14   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-({13-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2,6,6,11,15-hexamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxy)oxan-3-yl acetic acid	Generator
4,5-Dihydroxy-2-({13-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2,6,6,11,15-hexamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₃H₇₂O₁₄

Average Mass

813.0350 Da

Monoisotopic Mass

812.49221 Da

IUPAC Name

4,5-dihydroxy-2-({13-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2,6,6,11,15-hexamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)oxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)COC1OC1CCC2(C)C(C(CC3C4(C)CC(O)C(C5(C)CCC(O5)C(C)(C)O)C4(C)CCC23C)OC2OCC(O)C(O)C2O)C1(C)C

InChI Identifier

InChI=1S/C43H72O14/c1-21(44)54-32-30(49)24(47)20-53-36(32)56-27-11-13-40(7)34(37(27,2)3)25(55-35-31(50)29(48)23(46)19-52-35)17-26-39(40,6)15-16-41(8)33(22(45)18-42(26,41)9)43(10)14-12-28(57-43)38(4,5)51/h22-36,45-51H,11-20H2,1-10H3

InChI Key

CRQJNUDJAFTKLZ-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
Astragalus sieversianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.51	ALOGPS
logP	1.67	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	204.17 m³·mol⁻¹	ChemAxon
Polarizability	89.33 Å³	ChemAxon
Number of Rings	7	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 4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate (NP0301039)

MOL for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

PDB for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

SMILES for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

INCHI for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

Structure for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0301039 (4,5-dihydroxy-2-({2-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,6,9a,9b,11a-hexamethyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-dodecahydrocyclopenta[a]phenanthren-7-yl}oxy)oxan-3-yl acetate)