NP-MRD: Showing NP-Card for 4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate (NP0323618)

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Record Information

Version

2.0

Created at

2022-09-12 03:09:45 UTC

Updated at

2022-09-12 03:09:46 UTC

NP-MRD ID

NP0323618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate

Description

4-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate is found in Colubrina asiatica. 4-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505102D          

 66 74  0  0  0  0            999 V2000
   -1.3530   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    1.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407   -0.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3261    1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8279    1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6459    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476    2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622    0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657    2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1511    3.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2854    2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7872    3.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4197    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162    0.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2343    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7360    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5540    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8703    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6883    0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6849   -1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0488   -1.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767   -0.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5948   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965   -0.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    0.8048    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
  6  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 34 35  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 13 58  1  0  0  0  0
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 58 60  1  0  0  0  0
 10 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  9 63  1  0  0  0  0
 63 64  1  0  0  0  0
 60 64  1  0  0  0  0
 63 65  1  0  0  0  0
  4 65  1  0  0  0  0
  2 66  1  0  0  0  0
M  END

     RDKit          3D

142150  0  0  0  0  0  0  0  0999 V2000
    3.8231    0.6703    3.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036    1.1343    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1082    1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.5107    0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.8935   -0.7334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5788    1.2510   -1.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7297    0.1716   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.4583   -1.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4181    0.2683   -2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    0.1357   -2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -0.9240   -1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7671   -2.2405   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -0.9832   -1.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3603    0.3213   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.2478   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6355    0.5160   -0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.7798    1.7516    1.5769 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1874    1.6620    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4174    2.4997    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1928   -0.3174   -2.9005 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0866   -2.0172    1.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494   -0.9577    0.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2372   -0.1488    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    1.0452    1.0168 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4282    0.9490    1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5724    2.1284    2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845    3.1569    1.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0504    2.5084    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9117    3.4613    0.6372 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9128    4.0605    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046    2.1842    0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0384    2.1762   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2832    1.2336   -3.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -0.4858   -3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    1.1151   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161505102D          

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> <DATABASE_ID>
NP0323618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)O)C=C(C)C)C2(C)C)OCC(O)C1OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3

> <INCHI_KEY>
ZIUOAVDHMLNSNY-UHFFFAOYSA-N

> <FORMULA>
C48H76O18

> <MOLECULAR_WEIGHT>
941.118

> <EXACT_MASS>
940.503165607

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
102.38530109204517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.3106462576666686

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.668008795751124

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088555723229119

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837907022183

> <JCHEM_POLAR_SURFACE_AREA>
261.97999999999996

> <JCHEM_REFRACTIVITY>
229.2778000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.526  -0.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.029   0.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.033  -1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.530  -0.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.435   1.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.810   2.578   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.730   2.004   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.462   0.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.992   0.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.910   1.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.453   1.430   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.088   0.026   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.615  -0.174   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.025   1.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.552   1.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.079   0.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.669  -0.573   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.196  -0.773   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.133   0.449   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.542   1.872   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.479   3.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.006   2.894   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.942   4.117   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.596   1.472   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.123   1.272   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.060   2.494   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.469   3.917   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.406   5.139   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.815   6.562   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.288   6.761   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      22.933   4.939   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      23.869   6.162   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.523   3.517   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      25.050   3.317   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      22.587   2.295   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      23.177   0.872   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.704   0.672   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.641   1.895   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      27.168   1.695   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.758   0.273   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      29.285   0.073   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      26.821  -0.950   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      27.412  -2.372   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      25.294  -0.750   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      24.358  -1.972   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.659   0.249   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.250  -1.173   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.777  -1.373   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.713  -0.150   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      20.367  -2.795   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.732  -1.796   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.099  -2.506   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.270  -3.265   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.205  -1.596   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.269  -2.818   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.742  -2.619   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.151  -1.196   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.336  -2.503   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.463  -1.300   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.687  -2.839   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.102  -3.302   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.083  -1.604   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.912  -2.274   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.586  -1.862   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.594   1.502   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   66                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   65                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   63                                                  
CONECT   10    9   11   60                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   58                                                  
CONECT   14   13   15   16   55                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   47                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38   46                                                  
CONECT   46   45                                                            
CONECT   47   25   20   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   18   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   14   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   13   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   10   61   64                                             
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62    9   64   65                                             
CONECT   64   63   60                                                       
CONECT   65   63    4                                                       
CONECT   66    2                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

View in JSmol

Synonyms

Value	Source
4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-3-yl acetic acid	Generator
4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₈H₇₆O₁₈

Average Mass

941.1180 Da

Monoisotopic Mass

940.50317 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)O)C=C(C)C)C2(C)C)OCC(O)C1OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3

InChI Key

ZIUOAVDHMLNSNY-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
Colubrina asiatica	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
Oligosaccharide
Steroid
Naphthopyran
Glycosyl compound
O-glycosyl compound
Naphthalene
Ketal
Pyran
Oxane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Organooxygen compound
Organic oxygen 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	1.41	ALOGPS
logP	1.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	229.28 m³·mol⁻¹	ChemAxon
Polarizability	102.39 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

4483440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

3D MOL for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

3D SDF for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

3D-SDF for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

PDB for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

3D PDB for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

SMILES for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

INCHI for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

Structure for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)

3D Structure for NP0323618 (4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl acetate)