NP-MRD: Showing NP-Card for 2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol (NP0176939)

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Record Information

Version

2.0

Created at

2022-09-03 14:41:19 UTC

Updated at

2022-09-03 14:41:19 UTC

NP-MRD ID

NP0176939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

Description

2-({6-[5,5-Bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]Nonane ring system and an androstane moiety. 2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol is found in Dracaena cochinchinensis. 2-({6-[5,5-Bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516542D          

 64 72  0  0  0  0            999 V2000
   12.8888    5.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4332    6.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6097    6.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542    7.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3307    7.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9629    6.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184    5.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2419    5.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0506    4.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469    2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235    2.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025    2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346    1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6815    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4173    2.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    4.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358    4.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    3.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210    3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    3.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    3.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    3.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    3.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    4.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    5.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    4.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    5.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568    4.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    4.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    4.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    3.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    4.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    5.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    5.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    4.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715    5.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    6.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838    7.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517    7.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5221    7.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0665    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3455    7.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7134    8.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011    7.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6245    7.3057    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 28 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 34 43  1  0  0  0  0
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 47 48  1  0  0  0  0
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 47 50  1  0  0  0  0
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 47 52  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  0  0  0  0
 33 53  1  0  0  0  0
 53 54  1  0  0  0  0
 21 55  1  0  0  0  0
 55 56  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
  4 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  2 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

136144  0  0  0  0  0  0  0  0999 V2000
   -7.3785    5.7594   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140    4.7341   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5849    3.9988   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7782    2.6760    0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6854    1.8793   -0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    1.0696   -0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7637    1.2935   -2.2172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5408    1.8826   -3.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    3.0852   -3.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.0834   -2.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -0.5770   -1.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9196    0.2898   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    0.0675   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1438   -0.2725    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    0.6868    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    1.2106    0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6659    1.0499   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.8355   -1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3408   -0.7962    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8513   -0.4213    1.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8503    0.9165    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191516542D          

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M  END
> <DATABASE_ID>
NP0176939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(CO)(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O19/c1-19-28-26(63-45(19)13-12-43(17-47,18-48)64-45)15-44(56)25-7-6-22-14-23(8-10-41(22,4)24(25)9-11-42(28,44)5)59-40-37(62-39-34(54)32(52)30(50)21(3)58-39)35(55)36(27(16-46)60-40)61-38-33(53)31(51)29(49)20(2)57-38/h6,19-21,23-40,46-56H,7-18H2,1-5H3

> <INCHI_KEY>
JCDXBNPDIZXBIS-UHFFFAOYSA-N

> <FORMULA>
C45H72O19

> <MOLECULAR_WEIGHT>
917.052

> <EXACT_MASS>
916.466780098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.20632665467986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.6517313223333323

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.367778215712733

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.881814951215816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2036139265080745

> <JCHEM_POLAR_SURFACE_AREA>
296.36999999999995

> <JCHEM_REFRACTIVITY>
218.8977

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      24.059  10.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.209  12.164   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      21.672  12.070   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      20.821  13.354   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.284  13.259   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.597  11.881   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.448  10.597   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.985  10.691   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.761   9.218   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      19.611   7.935   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.925   6.556   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.388   6.462   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.701   5.083   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.164   4.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.551   3.799   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.865   2.421   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.088   3.894   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.939   2.610   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.775   5.272   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.312   5.367   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.224   9.124   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.537   7.746   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.000   7.651   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.313   6.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.776   6.178   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.926   7.462   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.239   6.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.389   7.367   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.702   5.989   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.165   5.895   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.315   7.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.488   5.879   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.791   7.406   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.537   8.924   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.903   9.636   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.001   8.557   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.540  10.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.538   8.651   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.225  10.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.762  10.124   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.613   8.840   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.150   8.935   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.014   9.152   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.327   7.773   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.640   6.395   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.117   6.622   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.862   8.141   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.621   7.729   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.720   8.808   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.298   9.573   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.256  10.779   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.228   8.852   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.426   6.694   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.199   5.171   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.374  10.408   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      17.060  11.786   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.210  13.070   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.897  14.449   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      21.508  14.732   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      20.657  16.016   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      23.045  14.827   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      23.732  16.205   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      23.895  13.543   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      25.432  13.637   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19                                                            
CONECT   21    9   22   55                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   41                                             
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   36                                             
CONECT   32   31                                                            
CONECT   33   31   34   53                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   28   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   26   42                                                  
CONECT   42   41   23                                                       
CONECT   43   34   44                                                       
CONECT   44   43   45   52   53                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50   52                                             
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50                                                            
CONECT   52   47   44                                                       
CONECT   53   44   33   54                                                  
CONECT   54   53                                                            
CONECT   55   21   56                                                       
CONECT   56   55    6   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59    4   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    2   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₂O₁₉

Average Mass

917.0520 Da

Monoisotopic Mass

916.46678 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(CO)(CO)O1

InChI Identifier

InChI=1S/C45H72O19/c1-19-28-26(63-45(19)13-12-43(17-47,18-48)64-45)15-44(56)25-7-6-22-14-23(8-10-41(22,4)24(25)9-11-42(28,44)5)59-40-37(62-39-34(54)32(52)30(50)21(3)58-39)35(55)36(27(16-46)60-40)61-38-33(53)31(51)29(49)20(2)57-38/h6,19-21,23-40,46-56H,7-18H2,1-5H3

InChI Key

JCDXBNPDIZXBIS-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
Dracaena cochinchinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]Nonane ring system and an androstane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Furospirostanes and derivatives

Direct Parent

Furospirostanes and derivatives

Alternative Parents

Substituents

Furospirostane-skeleton
Diterpene glycoside
Steroidal glycoside
Oligosaccharide
Diterpenoid
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Tertiary alcohol
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
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	-0.4	ALOGPS
logP	-1.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	296.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	218.9 m³·mol⁻¹	ChemAxon
Polarizability	97.21 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	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 2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol (NP0176939)

MOL for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

3D MOL for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

3D SDF for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

3D-SDF for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

PDB for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

3D PDB for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

SMILES for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

INCHI for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

Structure for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)

3D Structure for NP0176939 (2-({6-[5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol)