NP-MRD: Showing NP-Card for 9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one (NP0305293)

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Record Information

Version

2.0

Created at

2022-09-10 20:59:53 UTC

Updated at

2022-09-10 20:59:54 UTC

NP-MRD ID

NP0305293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one

Description

9-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Tetracosan-22-one belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one is found in Deparia lancea. 9-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Tetracosan-22-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516012D          

 57 64  0  0  0  0            999 V2000
   -0.6042    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -0.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    0.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0111   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341   -0.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953   -0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795   -1.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9336   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948   -2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -2.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8263   -1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646   -1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258   -2.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253   -4.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483   -3.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -4.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -2.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416   -1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -1.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056    2.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.5900    0.0000 C   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 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
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 25 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
 49 53  1  0  0  0  0
 21 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
 15 56  1  0  0  0  0
 20 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

125132  0  0  0  0  0  0  0  0999 V2000
   -2.0308   -1.4157    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -0.1721    1.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9814    0.9894    2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    0.9389    2.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -0.0112    0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8014   -1.0026   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -0.5410   -0.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1705   -0.6554   -2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116   -1.8318   -2.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5505   -2.9125   -2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -3.2682   -1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -2.3832   -2.0222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0293   -3.6867   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731   -2.4106   -0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9140   -2.7081    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -1.0867   -0.0521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2832   -0.1888   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760    0.3223    1.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3130    1.6972    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3585    2.5130    0.9772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9072    3.8349    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1825    3.7313   -0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4421    1.9358    0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0452    1.7328   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941    0.6455    0.6856 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2317    0.8849    1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9733    0.1347    1.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3146   -1.0949    2.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    0.2202   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0438   -0.1783    1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5686    1.2065    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    1.3830    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    0.1999    1.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0191    0.0731    2.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.0326    0.8823 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0435   -1.7347   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -1.6508   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -0.6427    0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4811   -0.3855    0.2176 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6860   -0.3139    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.1440    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554    0.9112   -1.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6271    1.0420   -0.3521 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4646    1.3770   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    1.2612   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7843    1.7708    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.9469   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.5510   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -1.6304   -3.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -3.7796   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -2.5285   -3.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -3.2792   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193   -1.7648   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809   -3.7128   -3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -3.2439   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -2.5496   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876   -1.1700    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867   -0.1299    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8612    2.7719    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8669    1.7228   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1216   -0.0922   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0880    0.8448    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5523    1.2909   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171516012D          

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M  END
> <DATABASE_ID>
NP0305293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CO)OC(=O)C23CCC1C2CCC1(C)C3CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(CO)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O15/c1-37-12-11-27(55-35-33(31(50)29(48)23(17-44)54-35)56-34-32(51)30(49)28(47)22(16-43)53-34)38(2,18-45)24(37)10-14-39(3)25(37)6-7-26-40(39,4)13-8-21-20-9-15-42(21,26)36(52)57-41(20,5)19-46/h20-35,43-51H,6-19H2,1-5H3

> <INCHI_KEY>
ZKSHWGVZNLCCAP-UHFFFAOYSA-N

> <FORMULA>
C42H68O15

> <MOLECULAR_WEIGHT>
812.991

> <EXACT_MASS>
812.45582149

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
88.66132214070595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.389342646000002

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.693250679689715

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.087434622676716

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
199.25990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.128   1.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.017   0.799   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.242  -0.088   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.639   0.559   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.602  -0.626   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.080  -1.057   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.333  -2.576   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.339  -0.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.430   1.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.286   2.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.766   2.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.478   1.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.153   2.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.690   2.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.551   1.322   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.226   2.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.875  -0.062   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.736  -1.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.273  -1.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.948   0.152   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.484   0.259   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.809  -1.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.345  -1.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.881  -0.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.557   0.474   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.093   0.581   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.954  -0.696   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.490  -0.589   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.351  -1.866   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.887  -1.758   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.748  -3.035   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.676  -3.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.537  -4.526   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.140  -3.357   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.464  -4.741   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.279  -2.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.742  -2.187   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.067  -3.571   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.928  -4.848   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.253  -6.232   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.114  -7.509   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.650  -7.402   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.717  -6.339   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.041  -7.723   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.856  -5.063   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.319  -5.170   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.531  -3.678   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.670  -2.402   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.696   1.751   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.323   3.245   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.103   2.377   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.264   3.908   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.159   1.643   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.298   2.920   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.762   2.813   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.087   1.429   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.141   2.968   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   11                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   56                                             
CONECT   16   15                                                            
CONECT   17   15    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   56                                                  
CONECT   21   20   22   23   53                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   49                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
CONECT   49   25   50   51   53                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   49   21   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   15   20   57                                             
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₈O₁₅

Average Mass

812.9910 Da

Monoisotopic Mass

812.45582 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(CO)OC(=O)C23CCC1C2CCC1(C)C3CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(CO)C3CCC12C

InChI Identifier

InChI=1S/C42H68O15/c1-37-12-11-27(55-35-33(31(50)29(48)23(17-44)54-35)56-34-32(51)30(49)28(47)22(16-43)53-34)38(2,18-45)24(37)10-14-39(3)25(37)6-7-26-40(39,4)13-8-21-20-9-15-42(21,26)36(52)57-41(20,5)19-46/h20-35,43-51H,6-19H2,1-5H3

InChI Key

ZKSHWGVZNLCCAP-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
Deparia lancea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Hopane-skeleton
Triterpenoid
21-hydroxysteroid
Hydroxysteroid
Steroid
Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Caprolactone
Oxepane
Delta_valerolactone
Delta valerolactone
Oxane
Pyran
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Primary alcohol
Alcohol
Organic oxygen compound
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	0.75	ALOGPS
logP	0.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	199.26 m³·mol⁻¹	ChemAxon
Polarizability	88.66 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85286913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one (NP0305293)

MOL for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

3D MOL for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

3D SDF for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

3D-SDF for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

PDB for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

3D PDB for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

SMILES for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

INCHI for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

Structure for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)

3D Structure for NP0305293 (9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-10,20-bis(hydroxymethyl)-6,10,14,15,20-pentamethyl-21-oxahexacyclo[17.3.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracosan-22-one)