Np mrd loader

Showing NP-Card for Fasciculol F (NP0048172)

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Record Information
Version2.0
Created at2022-03-17 20:52:16 UTC
Updated at2022-03-17 20:52:16 UTC
NP-MRD IDNP0048172
Secondary Accession NumbersNone
Natural Product Identification
Common NameFasciculol F
DescriptionFasciculol F belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Fasciculol F is a moderately basic compound (based on its pKa). Outside of the human body, fasciculol F has been detected, but not quantified in, mushrooms. This could make fasciculol F a potential biomarker for the consumption of these foods. Fasciculol F is found in Naematoloma fasciculare. Fasciculol F is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048172 (Fasciculol F)


  Mrv0541 05061308172D          

 51 54  0  0  0  0            999 V2000
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    4.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    3.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    3.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010    4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    4.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    1.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    5.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
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 47 33  1  0  0  0  0
 48 35  1  0  0  0  0
 49 36  1  0  0  0  0
 50  9  1  0  0  0  0
 50 32  1  0  0  0  0
 51 26  1  0  0  0  0
 51 31  1  0  0  0  0
M  END
Download

3D MOL for NP0048172 (Fasciculol F)

Download
3D SDF for NP0048172 (Fasciculol F)

  Mrv0541 05061308172D          

 51 54  0  0  0  0            999 V2000
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    4.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    3.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    3.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9798    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    4.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    1.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    5.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 22 10  1  0  0  0  0
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 23 22  1  0  0  0  0
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 35  3  1  0  0  0  0
 35  4  1  0  0  0  0
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 36  5  1  0  0  0  0
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 40 20  1  0  0  0  0
 40 30  2  0  0  0  0
 41 21  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  2  0  0  0  0
 46 32  2  0  0  0  0
 47 33  1  0  0  0  0
 48 35  1  0  0  0  0
 49 36  1  0  0  0  0
 50  9  1  0  0  0  0
 50 32  1  0  0  0  0
 51 26  1  0  0  0  0
 51 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C\N=C(/O)CC(C)(O)CC(=O)OC1CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C(C)(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)

> <INCHI_KEY>
YKNPFZYHSXIFMX-UHFFFAOYSA-N

> <FORMULA>
C39H65NO11

> <MOLECULAR_WEIGHT>
723.9335

> <EXACT_MASS>
723.455761927

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
80.74031370037596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-5-{[5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopentimidic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
1.6782389766666657

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.46838757081889

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.541288752058602

> <JCHEM_PKA_STRONGEST_BASIC>
1.3083811553821356

> <JCHEM_POLAR_SURFACE_AREA>
206.56999999999996

> <JCHEM_REFRACTIVITY>
190.36080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-5-{[5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopentimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048172 (Fasciculol F)
Download
PDB for NP0048172 (Fasciculol F)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.928   8.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.790   7.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.124  -0.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.191   1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.204   6.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.896   3.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.237   7.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.801   2.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.600  11.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.033   1.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.567   7.236   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.949   7.508   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.507   1.266   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.096   5.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.822   6.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.620   3.162   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.412   3.704   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.992   5.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.959   4.518   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.554   8.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.139   3.113   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.613   2.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.668   4.119   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.090   5.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.097   4.611   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.928   3.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.942   6.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.927  -0.161   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.136   2.891   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.515   6.508   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.436   3.069   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.561   9.405   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.451   5.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.458   6.601   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.402  -0.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.475   4.789   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.419   4.882   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.606   5.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.129   4.069   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      12.031   6.779   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -7.719   4.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.872  -1.377   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.659   1.443   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.522   7.685   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.429   1.892   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.045   9.134   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.967   5.695   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.612  -1.897   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.746   3.273   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.084  10.853   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.920   2.798   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   50                                                            
CONECT   10   13   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   27                                                       
CONECT   13   10   28                                                       
CONECT   14   15   23                                                       
CONECT   15   14   38                                                       
CONECT   16   25   29                                                       
CONECT   17   26   37                                                       
CONECT   18   30   36                                                       
CONECT   19   31   36                                                       
CONECT   20   32   40                                                       
CONECT   21   22   41                                                       
CONECT   22   10   21   23                                                  
CONECT   23   14   22   39                                                  
CONECT   24   11   25   38                                                  
CONECT   25   16   24   37                                                  
CONECT   26   17   33   51                                                  
CONECT   27   12   34   37                                                  
CONECT   28   13   35   42                                                  
CONECT   29   16   39   43                                                  
CONECT   30   18   40   44                                                  
CONECT   31   19   45   51                                                  
CONECT   32   20   46   50                                                  
CONECT   33   26   34   47                                                  
CONECT   34    1    2   27   33                                             
CONECT   35    3    4   28   48                                             
CONECT   36    5   18   19   49                                             
CONECT   37    6   17   25   27                                             
CONECT   38    7   15   24   39                                             
CONECT   39    8   23   29   38                                             
CONECT   40   20   30                                                       
CONECT   41   21                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50    9   32                                                       
CONECT   51   26   31                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

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3D PDB for NP0048172 (Fasciculol F)
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SMILES for NP0048172 (Fasciculol F)
COC(=O)C\N=C(/O)CC(C)(O)CC(=O)OC1CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C(C)(C)C1O
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INCHI for NP0048172 (Fasciculol F)
InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)
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View in JSmol
Synonyms
ValueSource
5-{[5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopentanimidateGenerator
Fasciculol FMeSH
Chemical FormulaC39H65NO11
Average Mass723.9335 Da
Monoisotopic Mass723.45576 Da
IUPAC Name(Z)-5-{[5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopentimidic acid
Traditional Name(Z)-5-{[5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopentimidic acid
CAS Registry Number65694-21-5
SMILES
COC(=O)C\N=C(/O)CC(C)(O)CC(=O)OC1CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C(C)(C)C1O
InChI Identifier
InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)
InChI KeyYKNPFZYHSXIFMX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hypholoma fasciculare-
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Pentahydroxy bile acid, alcohol, or derivatives
    • 

  • 25-hydroxysteroid
    • 

  • 24-hydroxysteroid
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • 21-hydroxysteroid
    • 

  • Steroid ester
    • 

  • 3-hydroxysteroid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Steroid
    • 

  • Alpha-amino acid ester
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty amide
    • 

  • Fatty acyl
    • 

  • N-acyl-amine
    • 

  • Cyclic alcohol
    • 

  • Methyl ester
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.04ALOGPS
logP1.68ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)6.54ChemAxon
pKa (Strongest Basic)1.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area206.57 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity190.36 m³·mol⁻¹ChemAxon
Polarizability80.74 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035188  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013834  
KNApSAcK IDC00035623  
Chemspider ID22936648  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14506478  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References