NP-MRD: Showing NP-Card for 11-O-acetylcyathin A3 (NP0005461)

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Record Information

Version

1.0

Created at

2020-12-09 02:41:38 UTC

Updated at

2021-07-15 16:52:04 UTC

NP-MRD ID

NP0005461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-O-acetylcyathin A3

Provided By

NPAtlas

Description

11-O-acetylcyathin A3 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 11-O-acetylcyathin A3 is found in Hericium and Hericium erinaceus. It was first documented in 2004 (PMID: 15322365). Based on a literature review very few articles have been published on 11-O-acetylcyathin A3.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118193D          

 58 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118193D          

 58 60  0  0  0  0            999 V2000
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    1.6075    1.0427   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -1.0339    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4044    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.4460   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    2.0865    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    1.8561    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    3.4953    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    3.0277    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    3.0466   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    4.0379   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    2.7426   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    1.1662    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    0.6655   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -1.3723    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.0131    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -1.9875   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.1862   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.2337   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.2126    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -3.4469   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -4.1853   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.9551   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.0229    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -2.0735    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -3.7263    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.3179   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.0658   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.9708   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.7868   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24  5  1  0  0  0  0
 19  7  1  0  0  0  0
 15  8  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  6  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C(C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1

> <INCHI_KEY>
XWNYJTMVXNAWFA-MCEIDBOGSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48330107510916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.3392196083333325

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.812074268759037

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.586522644116314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7820981466564048

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
102.34199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-oxo-2H,3H,4H,5H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.7295    3.6952    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    2.7535    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    3.2190   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.4042    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    0.4872   -0.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0524   -0.2289    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.7817   -0.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4258   -0.4321   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.7524    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    2.0590    0.2234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6603    2.6836    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    3.0493   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    0.5424    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -0.9398    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -1.4313   -0.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3679   -1.1912   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -2.8369   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -3.1105   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -2.2719   -0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5541   -2.7457    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.5521   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -3.5969   -1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -1.7783   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.5577   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.1396   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.9389   -2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    3.9575    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    3.2052    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    4.6070    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.0427   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -1.0339    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4044    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.4460   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    2.0865    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    1.8561    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    3.4953    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    3.0277    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    3.0466   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    4.0379   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    2.7426   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    1.1662    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    0.6655   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -1.3723    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.0131    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -1.9875   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.1862   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.2337   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.2126    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -3.4469   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -4.1853   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.9551   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.0229    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -2.0735    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -3.7263    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.3179   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.0658   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.9708   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.7868   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  5  1  0
 19  7  1  0
 15  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  6
 10 34  1  6
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.729   3.695   0.975  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.932   2.753   0.147  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310   3.219  -0.832  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.846   1.404   0.403  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.099   0.487  -0.364  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.052  -0.229   0.462  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.058  -0.782  -0.367  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.426  -0.432  -0.047  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.006   0.752   0.213  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.359   2.059   0.223  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.660   2.684   1.579  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.977   3.049  -0.764  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.466   0.542   0.570  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.425  -0.940   1.032  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.540  -1.431  -0.078  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.368  -1.191  -1.371  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.163  -2.837  -0.081  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.892  -3.111  -0.870  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.229  -2.272  -0.389  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.554  -2.746   1.041  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.442  -2.552  -1.188  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.444  -3.597  -1.878  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.658  -1.778  -1.295  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.968  -0.558  -0.978  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.387  -0.140  -1.265  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.396   0.939  -2.152  0.00  0.00           O+0
HETATM   27  H   UNK     0       4.692   3.958   0.533  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.872   3.205   1.981  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.144   4.607   1.179  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.607   1.043  -1.188  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.662  -1.034   0.998  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.715   0.404   1.244  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.158  -0.446  -1.434  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.261   2.087   0.159  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.593   1.856   2.334  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.942   3.495   1.807  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.715   3.028   1.610  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.068   3.047  -0.539  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.599   4.038  -0.504  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.845   2.743  -1.804  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.748   1.166   1.429  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.082   0.666  -0.320  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.427  -1.372   0.906  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.995  -1.013   2.029  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.110  -1.988  -2.103  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.423  -1.186  -1.103  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.052  -0.234  -1.804  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.020  -3.213   0.949  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.966  -3.447  -0.542  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.673  -4.185  -0.750  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.154  -2.955  -1.932  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.619  -3.023   1.154  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.153  -2.074   1.808  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.014  -3.726   1.232  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.523  -2.318  -1.737  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.946   0.066  -0.332  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.889  -0.971  -1.770  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.973   0.787  -2.939  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   19   33                                             
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12   34                                             
CONECT   11   10   35   36   37                                             
CONECT   12   10   38   39   40                                             
CONECT   13    9   14   41   42                                             
CONECT   14   13   15   43   44                                             
CONECT   15   14   16   17    8                                             
CONECT   16   15   45   46   47                                             
CONECT   17   15   18   48   49                                             
CONECT   18   17   19   50   51                                             
CONECT   19   18   20   21    7                                             
CONECT   20   19   52   53   54                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   55                                                  
CONECT   24   23   25    5                                                  
CONECT   25   24   26   56   57                                             
CONECT   26   25   58                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
    3.7295    3.6952    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    2.7535    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    3.2190   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.4042    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    0.4872   -0.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0524   -0.2289    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.7817   -0.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4258   -0.4321   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.7524    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    2.0590    0.2234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6603    2.6836    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    3.0493   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    0.5424    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -0.9398    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -1.4313   -0.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3679   -1.1912   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -2.8369   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -3.1105   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -2.2719   -0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5541   -2.7457    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -2.5521   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -3.5969   -1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -1.7783   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.5577   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.1396   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.9389   -2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    3.9575    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    3.2052    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    4.6070    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.0427   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -1.0339    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4044    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.4460   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    2.0865    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    1.8561    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    3.4953    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    3.0277    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    3.0466   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    4.0379   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    2.7426   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    1.1662    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    0.6655   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -1.3723    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.0131    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -1.9875   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.1862   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.2337   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.2126    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -3.4469   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -4.1853   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.9551   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.0229    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -2.0735    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -3.7263    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -2.3179   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    0.0658   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.9708   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    0.7868   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  5  1  0
 19  7  1  0
 15  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  6
 10 34  1  6
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3AR,5ar,9R,10ar)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-(propan-2-yl)-2H,3H,3ah,4H,5H,5ah,6H,9H,10H,10ah-cyclohepta[e]inden-9-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₂O₄

Average Mass

360.4940 Da

Monoisotopic Mass

360.23006 Da

IUPAC Name

(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

Traditional Name

(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-oxo-2H,3H,4H,5H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2[C@H]3C[C@@H](OC(C)=O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1

InChI Identifier

InChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1

InChI Key

XWNYJTMVXNAWFA-MCEIDBOGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hericium	NPAtlas	15322365
Hericium erinaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	3.64	ALOGPS
logP	3.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.59	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.34 m³·mol⁻¹	ChemAxon
Polarizability	40.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001242

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101348969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kenmoku H, Tanaka K, Okada K, Kato N, Sassa T: Erinacol (cyatha-3,12-dien-14beta-ol) and 11-O-acetylcyathin A3, new cyathane metabolites from an erinacine Q-producing Hericium erinaceum. Biosci Biotechnol Biochem. 2004 Aug;68(8):1786-9. doi: 10.1271/bbb.68.1786. [PubMed:15322365 ]

Showing NP-Card for 11-O-acetylcyathin A3 (NP0005461)

MOL for NP0005461 (11-O-acetylcyathin A3)

3D MOL for NP0005461 (11-O-acetylcyathin A3)

3D SDF for NP0005461 (11-O-acetylcyathin A3)

3D-SDF for NP0005461 (11-O-acetylcyathin A3)

PDB for NP0005461 (11-O-acetylcyathin A3)

3D PDB for NP0005461 (11-O-acetylcyathin A3)

SMILES for NP0005461 (11-O-acetylcyathin A3)

INCHI for NP0005461 (11-O-acetylcyathin A3)

Structure for NP0005461 (11-O-acetylcyathin A3)

3D Structure for NP0005461 (11-O-acetylcyathin A3)