NP-MRD: Showing NP-Card for 7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one (NP0143393)

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Record Information

Version

2.0

Created at

2022-09-01 22:08:13 UTC

Updated at

2022-09-01 22:08:13 UTC

NP-MRD ID

NP0143393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one

Description

7-({4,5-Dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]Pentacosan-4-one belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one is found in Astragalus eremophilus. 7-({4,5-Dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]Pentacosan-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231522482D          

 54 62  0  0  0  0            999 V2000
    6.0397    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -0.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    1.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -0.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    3.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    4.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    4.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    2.8260    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 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
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 13 35  1  0  0  0  0
 25 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 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
M  END

     RDKit          3D

116124  0  0  0  0  0  0  0  0999 V2000
    6.2214    1.8959   -2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    1.6645   -0.8833 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0759    1.4637   -0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9235    0.6692   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736    0.1717   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823   -1.0910   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911    1.1718    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560   -0.1217    1.2185 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8343   -1.4631    1.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7788    1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1498    1.7314    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    0.1548    1.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105   -0.3947    0.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7030   -0.7624    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.4580    0.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2394    1.5361    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2679    0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6504    0.5048    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    0.5537    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.1166    1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -0.1797   -0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5013   -0.5136   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    0.7228   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -1.1049   -1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.5207    0.7106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2756   -1.9767    0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -1.7657    1.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5689   -3.0759    1.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084   -2.9681    2.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199   -2.0971    2.9847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6455   -1.6788    4.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6474    2.2961   -1.3779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5433    3.6348   -1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781    1.4609   -2.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1476    1.9351   -3.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    0.0398   -2.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6911   -0.8596   -2.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -2.6761    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -1.9281    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -1.3824    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -2.1922   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.8593   -0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2849   -0.2973   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.1790   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9532   -1.6595    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995   -0.7885   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231   -1.6849   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945    1.9611    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1244    1.6646   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9607    0.6331    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570    0.1060    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5602   -1.9452    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    1.3294    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -1.3699    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752   -1.5760    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.0097    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.9336    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    2.4054    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.0414    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8702   -0.1372    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    1.5570    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0418   -2.4387    4.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 82  1  0
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 24 84  1  0
M  END


  Mrv1533004231522482D          

 54 62  0  0  0  0            999 V2000
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 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 40 42  1  0  0  0  0
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 37 44  1  0  0  0  0
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 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2OC(C)(C)C(O)C2(O)OC2CC3(C)C4CC(=O)C5C6(CC46CCC3(C)C12)CCC(OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O14/c1-17-24-21(53-40(48)30(17)54-35(4,5)33(40)47)13-37(7)22-12-18(41)29-34(2,3)23(8-9-39(29)16-38(22,39)11-10-36(24,37)6)51-32-28(26(45)20(43)15-50-32)52-31-27(46)25(44)19(42)14-49-31/h17,19-33,42-48H,8-16H2,1-7H3

> <INCHI_KEY>
WROFMZMEELFAPJ-UHFFFAOYSA-N

> <FORMULA>
C40H62O14

> <MOLECULAR_WEIGHT>
766.922

> <EXACT_MASS>
766.413956676

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.21017890622642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.9560764400000014

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.084086030319993

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.117632446023324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806826167054

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
186.6353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      11.274   5.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.528   4.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.970   3.665   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.336   4.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.434   3.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.393   4.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.733   2.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.747   1.918   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.457   0.552   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.224   2.146   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.635   0.662   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.035   1.167   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.593   1.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.226   0.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.128   2.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.589   0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.591   1.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.904   0.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366   0.511   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.679  -0.867   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.517   1.796   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.980   1.702   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.339   0.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.567   1.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.130   2.987   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.818   4.364   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.355   4.458   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.205   3.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.892   4.551   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.742   3.267   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.429   4.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.966   4.738   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.816   3.454   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.644   4.752   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.339   3.226   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.407   2.893   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.095   1.515   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.245   0.231   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.933  -1.147   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.470  -1.241   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.158  -2.619   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.319   0.044   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.857  -0.050   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.632   1.422   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.481   2.706   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.794   4.084   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.256   4.178   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.569   5.556   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.418   6.840   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.731   8.218   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.956   6.747   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.805   8.031   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.643   5.369   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.180   5.275   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   33                                             
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   21   29   30                                             
CONECT   29   28   30                                                       
CONECT   30   29   17   28   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   15   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    2   13                                                  
CONECT   36   25   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37   45                                                  
CONECT   45   44   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                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₄

Average Mass

766.9220 Da

Monoisotopic Mass

766.41396 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2OC(C)(C)C(O)C2(O)OC2CC3(C)C4CC(=O)C5C6(CC46CCC3(C)C12)CCC(OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O)C5(C)C

InChI Identifier

InChI=1S/C40H62O14/c1-17-24-21(53-40(48)30(17)54-35(4,5)33(40)47)13-37(7)22-12-18(41)29-34(2,3)23(8-9-39(29)16-38(22,39)11-10-36(24,37)6)51-32-28(26(45)20(43)15-50-32)52-31-27(46)25(44)19(42)14-49-31/h17,19-33,42-48H,8-16H2,1-7H3

InChI Key

WROFMZMEELFAPJ-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 eremophilus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
24-hydroxysteroid
23-hydroxysteroid
6-oxosteroid
Hydroxysteroid
Oxosteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Furopyran
Oxane
Pyran
Tetrahydrofuran
Furan
Secondary alcohol
Ketone
Hemiacetal
Polyol
Dialkyl ether
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
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	1.44	ALOGPS
logP	0.96	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	186.64 m³·mol⁻¹	ChemAxon
Polarizability	82.21 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	No	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 7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one (NP0143393)

MOL for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

3D MOL for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

3D SDF for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

3D-SDF for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

PDB for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

3D PDB for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

SMILES for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

INCHI for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

Structure for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)

3D Structure for NP0143393 (7-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-4-one)