NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol (NP0286474)

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Record Information

Version

2.0

Created at

2022-09-09 15:04:06 UTC

Updated at

2022-09-09 15:04:06 UTC

NP-MRD ID

NP0286474

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol

Description

2-(Hydroxymethyl)-6-[(3,4,5-trihydroxy-6-{[8,14,16-trihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}oxan-2-yl)methoxy]oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol is found in Cyclanthera pedata. 2-(Hydroxymethyl)-6-[(3,4,5-trihydroxy-6-{[8,14,16-trihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}oxan-2-yl)methoxy]oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504172D          

 68 74  0  0  0  0            999 V2000
    0.6936    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.6616    0.0000 C   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
   -0.0325   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -3.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -5.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -4.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -3.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3236   -2.0380    0.0000 O   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
    0.6955   -3.4114    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
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   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
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    7.9085    1.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1600    2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    3.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    1.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    0.2710    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
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    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
    4.2146   -5.2103    0.0000 O   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
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.3176    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
  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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 37 57  1  0  0  0  0
 57 58  1  0  0  0  0
 35 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 31 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 24 66  1  0  0  0  0
 30 66  1  0  0  0  0
 66 67  1  0  0  0  0
  2 68  1  0  0  0  0
M  END

     RDKit          3D

150156  0  0  0  0  0  0  0  0999 V2000
   -9.6917    2.4429    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7465    1.8710   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1021    1.3787   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7004    1.8097   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809    2.2731   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173    1.3608   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    0.1177   -0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2136    0.7393    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1116   -0.6879   -0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0445   -1.4655   -0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1655   -2.6802   -0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4694   -3.0406    0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.3675   -2.9370   -2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5315   -0.2780   -0.9965 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6289    0.1478    0.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0525    0.0398    1.3696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4362   -1.1875    1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8310    0.4955    0.4996 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.9684   -2.0996   -0.9859 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241504172D          

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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 37 57  1  0  0  0  0
 57 58  1  0  0  0  0
 35 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 31 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 24 66  1  0  0  0  0
 30 66  1  0  0  0  0
 66 67  1  0  0  0  0
  2 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1(O)CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O20/c1-21(2)10-9-12-47(8,68-42-37(61)33(57)30(54)25(19-50)65-42)48(62)15-14-45(6)39(48)22(51)16-27-44(5)13-11-28(43(3,4)38(44)23(52)17-46(27,45)7)67-41-36(60)34(58)31(55)26(66-41)20-63-40-35(59)32(56)29(53)24(18-49)64-40/h10,22-42,49-62H,9,11-20H2,1-8H3

> <INCHI_KEY>
JWKIXCPHWOVYQC-UHFFFAOYSA-N

> <FORMULA>
C48H82O20

> <MOLECULAR_WEIGHT>
979.164

> <EXACT_MASS>
978.53994504

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
105.46524000066138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[6-methyl-2-(8,14,16-trihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-2.129123237000002

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201336443904296

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756345649691426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377791350171

> <JCHEM_POLAR_SURFACE_AREA>
338.6

> <JCHEM_REFRACTIVITY>
237.42060000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[6-methyl-2-(8,14,16-trihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <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  C   UNK     0       1.295   1.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.024  -0.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.201  -1.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.930  -2.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.482  -3.102   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.061  -6.133   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.306  -4.346   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.298  -5.524   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.775  -6.972   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.768  -8.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.245  -9.598   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.237 -10.775   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.284  -7.878   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.276  -9.056   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.807  -6.430   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.323  -6.159   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.814  -5.253   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.337  -3.804   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.838  -3.353   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.831  -3.839   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.824  -2.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.300  -1.214   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.293  -0.036   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.770   1.412   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.763   2.589   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.239   4.038   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.232   5.215   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.709   6.664   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.723   4.309   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.200   5.757   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.731   3.132   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.215   3.403   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.254   1.683   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.261   0.506   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.340  -2.933   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.332  -1.756   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      15.863  -4.381   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      17.379  -4.652   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.870  -5.559   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.393  -7.007   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.425  -0.593   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   68                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    6   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   66                                             
CONECT   25   24                                                            
CONECT   26   24   20   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   66                                                  
CONECT   31   30   32   33   62                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   59                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   57                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   53                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   39   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   37   58                                                  
CONECT   58   57                                                            
CONECT   59   35   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   31   63                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   24   30   67                                             
CONECT   67   66                                                            
CONECT   68    2                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₂O₂₀

Average Mass

979.1640 Da

Monoisotopic Mass

978.53995 Da

IUPAC Name

2-(hydroxymethyl)-6-{[6-methyl-2-(8,14,16-trihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1(O)CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C48H82O20/c1-21(2)10-9-12-47(8,68-42-37(61)33(57)30(54)25(19-50)65-42)48(62)15-14-45(6)39(48)22(51)16-27-44(5)13-11-28(43(3,4)38(44)23(52)17-46(27,45)7)67-41-36(60)34(58)31(55)26(66-41)20-63-40-35(59)32(56)29(53)24(18-49)64-40/h10,22-42,49-62H,9,11-20H2,1-8H3

InChI Key

JWKIXCPHWOVYQC-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
Cyclanthera pedata	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
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Alcohol
Organic oxygen compound
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	-0.37	ALOGPS
logP	-2.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	338.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	237.42 m³·mol⁻¹	ChemAxon
Polarizability	105.47 Å³	ChemAxon
Number of Rings	7	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-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol (NP0286474)

MOL for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

PDB for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

Structure for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0286474 (2-(hydroxymethyl)-6-{[6-methyl-2-(1,5,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-dodecahydrocyclopenta[a]phenanthren-1-yl)hept-5-en-2-yl]oxy}oxane-3,4,5-triol)