NP-MRD: Showing NP-Card for 21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol (NP0206157)

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Record Information

Version

2.0

Created at

2022-09-05 02:17:58 UTC

Updated at

2022-09-05 02:17:58 UTC

NP-MRD ID

NP0206157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol

Description

21-(Hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]Hexacosa-1(14),2,4,6,8,10,12-heptaene-4,5,10,11,19,20-hexol belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. 21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol is found in Curculigo sinensis. 21-(Hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]Hexacosa-1(14),2,4,6,8,10,12-heptaene-4,5,10,11,19,20-hexol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500492D          

 34 39  0  0  0  0            999 V2000
    7.8482    1.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -3.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -3.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.1837    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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 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
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
  9 34  1  0  0  0  0
 27 34  1  0  0  0  0
M  END

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
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    6.3825    1.5156   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.6813   -0.6856 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1338    1.1737    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.6030   -0.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1033    0.7626    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    0.2309    0.8040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2206    1.2918    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5992   -0.6945   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.3258   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.6519   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -3.3302   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -4.6755   -1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -2.6146   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215   -3.2427   -0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -1.2637   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -0.6334   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.7041    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    1.4138    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    2.7663    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943    3.4518    0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    3.3627    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    4.7030    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    2.6460    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    1.3118    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -1.4797   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8807   -1.5742   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.8335   -0.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135   -1.5419   -0.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0779   -2.0190    1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8727    0.6536   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    1.1964   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3013    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    1.9159    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.8450   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -3.1911   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -5.1393   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3012   -2.7540   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -0.7833   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    0.9858    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1522    2.9617    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    5.1410    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    3.1169    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.2464   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -0.8455   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -2.4389   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  9 10  2  0
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 30  5  1  0
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 26  9  1  0
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  3 38  1  6
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 32 54  1  0
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 16 45  1  0
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 25 50  1  0
M  END


  Mrv1533004241500492D          

 34 39  0  0  0  0            999 V2000
    7.8482    1.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2629   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8708    0.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3182    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5071    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 33 34  2  0  0  0  0
  9 34  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC2OC3CC4=C(OC3OC2C(O)C1O)C1=CC(O)=C(O)C=C1C1=CC(O)=C(O)C=C41

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c24-6-17-18(29)19(30)21-23(32-17)31-16-5-11-9-3-13(26)12(25)1-7(9)8-2-14(27)15(28)4-10(8)20(11)33-22(16)34-21/h1-4,16-19,21-30H,5-6H2

> <INCHI_KEY>
IKHABJNFSWRYBF-UHFFFAOYSA-N

> <FORMULA>
C23H22O11

> <MOLECULAR_WEIGHT>
474.418

> <EXACT_MASS>
474.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.36259951833092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2,4,6,8,10,12-heptaene-4,5,10,11,19,20-hexol

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.0164643263333333

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.333522134476187

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.727921989287248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837913689214

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
112.55039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2,4,6,8,10,12-heptaene-4,5,10,11,19,20-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      14.650   2.478   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.170   2.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.061   1.838   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.581   2.265   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.471   1.197   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.992   1.624   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.882   0.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.403   0.984   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.293  -0.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.663  -1.579   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.142  -2.006   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.252  -0.938   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.732  -1.366   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.841  -0.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.321  -0.725   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.691  -2.220   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.431   0.343   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.910  -0.084   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.553  -2.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.923  -4.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.813  -5.210   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.183  -6.705   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -4.783   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.224  -5.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.964  -3.288   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.073  -2.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.704  -0.725   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.224  -0.298   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.146   1.197   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.625   1.624   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.964   2.265   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.594   3.760   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.443   1.838   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.813   0.343   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    3   18                                                  
CONECT   18   17                                                            
CONECT   19   10   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    9   27                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₁₁

Average Mass

474.4180 Da

Monoisotopic Mass

474.11621 Da

IUPAC Name

21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2,4,6,8,10,12-heptaene-4,5,10,11,19,20-hexol

Traditional Name

21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2,4,6,8,10,12-heptaene-4,5,10,11,19,20-hexol

CAS Registry Number

Not Available

SMILES

OCC1OC2OC3CC4=C(OC3OC2C(O)C1O)C1=CC(O)=C(O)C=C1C1=CC(O)=C(O)C=C41

InChI Identifier

InChI=1S/C23H22O11/c24-6-17-18(29)19(30)21-23(32-17)31-16-5-11-9-3-13(26)12(25)1-7(9)8-2-14(27)15(28)4-10(8)20(11)33-22(16)34-21/h1-4,16-19,21-30H,5-6H2

InChI Key

IKHABJNFSWRYBF-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
Curculigo sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Naphthopyran
2-naphthol
Chromane
Benzopyran
Naphthalene
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Para-dioxane
Monosaccharide
Oxane
Pyran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.5	ALOGPS
logP	1.02	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	112.55 m³·mol⁻¹	ChemAxon
Polarizability	47.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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 21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol (NP0206157)

MOL for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

3D MOL for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

3D SDF for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

3D-SDF for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

PDB for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

3D PDB for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

SMILES for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

INCHI for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

Structure for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)

3D Structure for NP0206157 (21-(hydroxymethyl)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaene-4,5,10,11,19,20-hexol)