NP-MRD: Showing NP-Card for (2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid (NP0311108)

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Record Information

Version

2.0

Created at

2022-09-11 06:53:13 UTC

Updated at

2022-09-11 06:53:13 UTC

NP-MRD ID

NP0311108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid

Description

CHEMBL451933 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid is found in Fomitopsis betulina. Based on a literature review very few articles have been published on CHEMBL451933.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208532D          

 46 49  0  0  1  0            999 V2000
    0.9559   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -3.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6556   -3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -5.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6156   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4981   -6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9882   -4.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2010   -7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -8.8796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
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 12 13  2  0  0  0  0
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 15 16  1  1  0  0  0
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  7 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
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 19 20  1  6  0  0  0
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 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

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 15 17  1  0
 17 18  1  1
 17  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 42  1  0
 42 43  1  0
 42 44  1  0
 44 46  1  0
 44 45  2  0
 39 36  1  0
 36 37  1  0
 36 38  1  0
 36 23  1  0
 13 19  1  0
 10 17  1  0
 10 12  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 31 86  1  0
 31 87  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 27 80  1  0
 27 81  1  0
 23 79  1  1
 22 77  1  0
 22 78  1  0
 21 75  1  0
 21 76  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 39 97  1  6
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  6
 16 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
  7 57  1  6
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
  6 56  1  0
  4 51  1  0
  4 52  1  0
  3 49  1  0
  3 50  1  0
  1 47  1  0
  1 48  1  0
 42102  1  1
 43103  1  0
 43104  1  0
 43105  1  0
 46106  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 38 96  1  0
M  END


  Mrv1652309112208532D          

 46 49  0  0  1  0            999 V2000
    0.9559   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -3.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6556   -3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -5.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6156   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -5.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -5.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6292   -5.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -4.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2036   -4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -7.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -7.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -8.8796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5178   -9.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -9.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797  -10.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867  -10.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152  -11.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -9.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937  -10.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486  -11.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966  -12.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556  -11.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5105  -12.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1120   -6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -6.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -3.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6704   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC(=C)[C@H](C)C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O8/c1-22(24(3)33(42)43)11-12-23(2)25-15-18-37(8)26-13-14-28-34(4,5)30(46-32(41)21-35(6,44)20-31(40)45-10)16-17-36(28,7)27(26)19-29(39)38(25,37)9/h23-25,28-30,39,44H,1,11-21H2,2-10H3,(H,42,43)/t23-,24+,25-,28+,29+,30-,35?,36-,37+,38+/m1/s1

> <INCHI_KEY>
JJYYLQGYXTZKMO-DQAOUJRGSA-N

> <FORMULA>
C38H60O8

> <MOLECULAR_WEIGHT>
644.89

> <EXACT_MASS>
644.428818892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.13185085416535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-16-hydroxy-5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_LOGP>
5.818663577333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.520451122757954

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.481584790727091

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2949595204489467

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
176.64220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-16-hydroxy-5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.784  -9.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.784  -7.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.451  -6.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.883  -7.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.217  -6.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.217  -5.411   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.550  -7.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.957  -7.094   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.988  -8.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.218  -9.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.749  -9.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.694 -11.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.663 -12.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.157 -11.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.681 -10.397   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.174 -10.076   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.711  -9.252   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.247  -8.776   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.139 -13.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.633 -13.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.108 -14.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.584 -16.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.091 -16.575   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.567 -18.040   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.073 -18.360   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.103 -17.216   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.549 -19.825   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.055 -20.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.735 -21.651   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.375 -18.639   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -11.562 -20.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.037 -21.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.007 -23.074   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -13.544 -22.250   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -14.020 -23.715   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.121 -15.431   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.069 -16.644   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.481 -14.708   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.645 -13.966   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.676 -12.822   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.200 -11.357   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.118  -6.951   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.118  -5.411   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.452  -7.721   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.785  -6.951   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.452  -9.261   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13   41                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    7   10   18                                             
CONECT   18   17                                                            
CONECT   19   13   20   21   39                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   23   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   19   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   12                                                       
CONECT   42    2   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₈

Average Mass

644.8900 Da

Monoisotopic Mass

644.42882 Da

IUPAC Name

(2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-16-hydroxy-5-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)(O)CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC(=C)[C@H](C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C38H60O8/c1-22(24(3)33(42)43)11-12-23(2)25-15-18-37(8)26-13-14-28-34(4,5)30(46-32(41)21-35(6,44)20-31(40)45-10)16-17-36(28,7)27(26)19-29(39)38(25,37)9/h23-25,28-30,39,44H,1,11-21H2,2-10H3,(H,42,43)/t23-,24+,25-,28+,29+,30-,35?,36-,37+,38+/m1/s1

InChI Key

JJYYLQGYXTZKMO-DQAOUJRGSA-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
Fomitopsis betulina	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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
14-alpha-methylsteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.82	ChemAxon
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	176.64 m³·mol⁻¹	ChemAxon
Polarizability	74.13 Å³	ChemAxon
Number of Rings	4	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

23327225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid (NP0311108)

MOL for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D MOL for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D SDF for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D-SDF for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

PDB for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D PDB for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

SMILES for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

INCHI for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

Structure for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D Structure for NP0311108 ((2s,6r)-6-[(1r,3as,5ar,7r,9as,11s,11ar)-11-hydroxy-7-[(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)