NP-MRD: Showing NP-Card for 1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate (NP0150863)

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Record Information

Version

2.0

Created at

2022-09-02 07:05:15 UTC

Updated at

2022-09-02 07:05:15 UTC

NP-MRD ID

NP0150863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

14-Hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-16-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate is found in Betula maximowicziana. Based on a literature review very few articles have been published on 14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-16-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209052D          

 49 54  0  0  0  0            999 V2000
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7494   -0.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -2.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2464   -3.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -3.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -2.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  8 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
  7 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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
 39 48  1  0  0  0  0
 37 49  1  0  0  0  0
  5 49  1  0  0  0  0
 33 49  1  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -1.6564    1.4939   -3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    1.2824   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    2.0826   -2.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.2647   -1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    0.0072   -0.2966 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0327   -0.2123   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5493    1.8264    1.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    1.6862    1.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2739    0.3547    1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    0.3461    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687    1.6807   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7741    2.1576   -0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2144    2.7906   -2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551    2.1045   -1.2716 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6234   -0.3697    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2279   -0.2537    0.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3356    1.2301    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -2.2364    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.1567    2.2019    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    3.3498    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0594    1.5305    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2951    0.6361    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -1.3418   -0.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4239   -1.7266   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8196    0.0648   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5316    2.8120   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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 14 65  1  0
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 45106  1  0
 45107  1  0
 45108  1  0
 46109  1  0
 46110  1  0
 46111  1  0
 47112  1  0
M  END


  Mrv1652309022209052D          

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    9.3100   -2.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2464   -3.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0139   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -2.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  8 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
  7 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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
 39 48  1  0  0  0  0
 37 49  1  0  0  0  0
  5 49  1  0  0  0  0
 33 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C2(C)CCC(O)(C12)C1(C)CCC(O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O11/c1-20(40)46-21-18-24-34(6)13-11-25(48-31-29(43)28(42)27(41)22(19-39)47-31)32(2,3)23(34)10-14-35(24,7)36(8)16-17-38(45,30(21)36)37(9)15-12-26(49-37)33(4,5)44/h21-31,39,41-45H,10-19H2,1-9H3

> <INCHI_KEY>
UKBKOTMGOXIIDA-UHFFFAOYSA-N

> <FORMULA>
C38H64O11

> <MOLECULAR_WEIGHT>
696.919

> <EXACT_MASS>
696.444862881

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
77.93284416638936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl acetate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.1837030233333325

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999563792816375

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180679912663571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
178.99050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.728  -1.036   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.205   0.413   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.831  -3.839   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.824  -2.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.300  -1.214   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.293  -0.036   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.340  -2.933   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.332  -1.756   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.863  -4.381   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.379  -4.652   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.870  -5.559   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.393  -7.007   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.838  -3.353   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.099  -6.154   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.638  -3.138   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.636  -2.274   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.852  -3.219   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.331  -2.791   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.811  -2.363   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.759  -4.270   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.903  -1.312   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.329  -4.668   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   10   28                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23                                                            
CONECT   25   12   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25    8   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    7   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   35   49                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   49                                             
CONECT   38   37                                                            
CONECT   39   37   40   41   48                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   43   39                                                       
CONECT   49   37    5   33                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
14-Hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-16-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₄O₁₁

Average Mass

696.9190 Da

Monoisotopic Mass

696.44486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C2(C)CCC(O)(C12)C1(C)CCC(O1)C(C)(C)O

InChI Identifier

InChI=1S/C38H64O11/c1-20(40)46-21-18-24-34(6)13-11-25(48-31-29(43)28(42)27(41)22(19-39)47-31)32(2,3)23(34)10-14-35(24,7)36(8)16-17-38(45,30(21)36)37(9)15-12-26(49-37)33(4,5)44/h21-31,39,41-45H,10-19H2,1-9H3

InChI Key

UKBKOTMGOXIIDA-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
Betula maximowicziana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
Steroid ester
Hydroxysteroid
17-hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Acetal
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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

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

77685550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate (NP0150863)

MOL for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

3D MOL for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

3D SDF for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

3D-SDF for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

PDB for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

3D PDB for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

SMILES for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

INCHI for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

Structure for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)

3D Structure for NP0150863 (1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-11-yl acetate)