NP-MRD: Showing NP-Card for 2''-O-methyl crytoporic acid H (NP0028281)

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Record Information

Version

2.0

Created at

2021-06-19 20:12:59 UTC

Updated at

2021-06-29 23:54:57 UTC

NP-MRD ID

NP0028281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2''-O-methyl crytoporic acid H

Provided By

JEOL Database JEOL Logo

Description

2''-O-methyl crytoporic acid H is found in Polyporus ciliatus. 2''-O-methyl crytoporic acid H was first documented in 2005 (Cabrera, G. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122133D          

 62 63  0  0  0  0            999 V2000
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   -0.0199   -0.2787    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.7746    2.2864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5751    1.7987    2.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1827    2.4031    1.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0915    3.6607    1.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427    4.8080    2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    3.4233    2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2609    3.1098   -0.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8709    0.3300    3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3381    4.9942    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    2.7666    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    4.3691    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  6  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122133D          

 62 63  0  0  0  0            999 V2000
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   -2.7086   -0.6561   -2.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -1.3044   -1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -4.6668   -2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -5.1100   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -5.4772   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.3709    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.8971    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    1.2832    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.3300    3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    1.3311    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    2.5783    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    2.8102    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    5.7449    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    4.5893    3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.9942    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    2.7666    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    4.3691    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    3.0051    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    4.6348   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    4.9879    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.5551   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    2.7498   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    2.3257   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.2226   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.0145    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.0343    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -0.3741    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.9032   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -0.2811   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.5253   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.9863   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -0.4088   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -3.1639   -3.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -3.5808   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -2.7592   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -0.4216   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -6.0937   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -4.4120   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -5.1811   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 12 14  1  0  0  0  0
  2  1  2  3  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
  4  3  1  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 17 21  1  0  0  0  0
 14  2  1  0  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 23  1  0  0  0  0
 12 11  1  0  0  0  0
 23 24  2  0  0  0  0
 12  5  1  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  1  0  0  0
 21 26  1  0  0  0  0
 12 13  1  1  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  2  0  0  0  0
  6  8  1  0  0  0  0
 18 20  1  0  0  0  0
 10  9  1  0  0  0  0
 26 28  2  0  0  0  0
 10 11  1  0  0  0  0
 26 27  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
  5 35  1  6  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
 14 51  1  6  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 17 54  1  1  0  0  0
 21 56  1  6  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 25 59  1  0  0  0  0
 20 55  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C(=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O6/c1-13-7-8-17-21(3,4)9-6-10-22(17,5)16(13)12-28-19(20(26)27)15(14(2)23)11-18(24)25/h15-17,19H,1,6-12H2,2-5H3,(H,24,25)(H,26,27)/t15-,16+,17+,19+,22-/m1/s1

> <INCHI_KEY>
FKQSYILYZWSRGD-ZKLZOCEHSA-N

> <FORMULA>
C22H34O6

> <MOLECULAR_WEIGHT>
394.508

> <EXACT_MASS>
394.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.81795436731369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-acetylpentanedioic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.466643286666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.508592305494919

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8355374746311646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224085560937232

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
104.08529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-3-acetylpentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
   -0.0975   -1.5800    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.2787    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.7746    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.7987    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    2.4031    1.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0915    3.6607    1.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427    4.8080    2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    3.4233    2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    4.1837    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    3.1098   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    1.9515   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.2762    0.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9126    0.4522    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    0.2950    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8942   -0.7600   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.3857   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.3555   -2.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2357   -1.7212   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -2.1748   -4.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.5987   -4.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -3.2060   -2.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6037   -2.8154   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -1.4993   -2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.6561   -2.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -1.3044   -1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -4.6668   -2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -5.1100   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -5.4772   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.3709    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.8971    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    1.2832    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.3300    3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    1.3311    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    2.5783    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    2.8102    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    5.7449    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    4.5893    3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.9942    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    2.7666    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    4.3691    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    3.0051    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    4.6348   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    4.9879    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.5551   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    2.7498   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    2.3257   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.2226   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.0145    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.0343    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -0.3741    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.9032   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -0.2811   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.5253   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.9863   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -0.4088   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -3.1639   -3.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -3.5808   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -2.7592   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -0.4216   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -6.0937   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -4.4120   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -5.1811   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
 12 14  1  0
  2  1  2  3
  5  4  1  0
 15 16  1  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 17 21  1  0
 14  2  1  0
 21 22  1  0
  6  5  1  0
 22 23  1  0
 12 11  1  0
 23 24  2  0
 12  5  1  0
 23 25  1  0
  6  7  1  1
 21 26  1  0
 12 13  1  1
 17 18  1  0
 14 15  1  0
 18 19  2  0
  6  8  1  0
 18 20  1  0
 10  9  1  0
 26 28  2  0
 10 11  1  0
 26 27  1  0
 10 44  1  0
 10 45  1  0
  9 42  1  0
  9 43  1  0
 11 46  1  0
 11 47  1  0
  5 35  1  6
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
 14 51  1  6
 15 52  1  0
 15 53  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  1 29  1  0
  1 30  1  0
 17 54  1  1
 21 56  1  6
 22 57  1  0
 22 58  1  0
 25 59  1  0
 20 55  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.098  -1.580   1.653  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.020  -0.279   1.325  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.515   0.775   2.286  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.575   1.799   2.607  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.183   2.403   1.321  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.091   3.661   1.569  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.243   4.808   2.181  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.258   3.423   2.546  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.627   4.184   0.214  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.261   3.110  -0.657  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.301   1.952  -0.918  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.764   1.276   0.372  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.913   0.452   1.007  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.563   0.295   0.024  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.894  -0.760  -1.064  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.327  -1.386  -1.493  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.137  -2.356  -2.525  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.236  -1.721  -3.873  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.095  -2.175  -4.615  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.456  -0.599  -4.168  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.416  -3.206  -2.684  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.604  -2.815  -1.789  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.210  -1.499  -2.187  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.709  -0.656  -2.914  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.415  -1.304  -1.623  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.072  -4.667  -2.432  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.762  -5.110  -1.023  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.067  -5.477  -3.359  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.255  -2.371   1.003  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.520  -1.897   2.603  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.377   1.283   1.837  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.871   0.330   3.224  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.351   1.331   3.223  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.119   2.578   3.225  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.320   2.810   0.766  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.812   5.745   2.211  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.937   4.589   3.209  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.338   4.994   1.591  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.029   2.767   2.147  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.762   4.369   2.781  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.913   3.005   3.497  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.801   4.635  -0.353  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.356   4.988   0.378  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.547   3.555  -1.618  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.190   2.750  -0.204  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.457   2.326  -1.512  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.827   1.223  -1.546  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.639   0.015   1.971  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.819   1.034   1.163  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.211  -0.374   0.353  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.246   0.903  -0.411  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.347  -0.281  -1.935  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.583  -1.525  -0.691  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.717  -2.986  -2.244  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.177  -0.409  -3.515  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.755  -3.164  -3.729  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.385  -3.581  -1.880  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.314  -2.759  -0.734  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.709  -0.422  -1.932  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.285  -6.094  -1.049  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.074  -4.412  -0.543  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.687  -5.181  -0.446  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    1    3   14                                                  
CONECT    3    4    2   31   32                                             
CONECT    4    5    3   33   34                                             
CONECT    5    4    6   12   35                                             
CONECT    6    9    5    7    8                                             
CONECT    7    6   36   37   38                                             
CONECT    8    6   39   40   41                                             
CONECT    9    6   10   42   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   12   10   46   47                                             
CONECT   12   14   11    5   13                                             
CONECT   13   12   48   49   50                                             
CONECT   14   12    2   15   51                                             
CONECT   15   16   14   52   53                                             
CONECT   16   15   17                                                       
CONECT   17   16   21   18   54                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   55                                                       
CONECT   21   17   22   26   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   59                                                       
CONECT   26   21   28   27                                                  
CONECT   27   26   60   61   62                                             
CONECT   28   26                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -0.0975   -1.5800    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.2787    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.7746    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.7987    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    2.4031    1.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0915    3.6607    1.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427    4.8080    2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    3.4233    2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    4.1837    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    3.1098   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    1.9515   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.2762    0.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9126    0.4522    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    0.2950    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8942   -0.7600   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.3857   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.3555   -2.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2357   -1.7212   -3.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -2.1748   -4.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.5987   -4.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -3.2060   -2.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6037   -2.8154   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -1.4993   -2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.6561   -2.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -1.3044   -1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -4.6668   -2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -5.1100   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -5.4772   -3.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.3709    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.8971    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    1.2832    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.3300    3.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    1.3311    3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    2.5783    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    2.8102    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    5.7449    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    4.5893    3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.9942    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    2.7666    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    4.3691    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    3.0051    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    4.6348   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    4.9879    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.5551   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    2.7498   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    2.3257   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.2226   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.0145    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.0343    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -0.3741    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.9032   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -0.2811   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.5253   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.9863   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -0.4088   -3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -3.1639   -3.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -3.5808   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -2.7592   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -0.4216   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -6.0937   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -4.4120   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -5.1811   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
 12 14  1  0
  2  1  2  3
  5  4  1  0
 15 16  1  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 17 21  1  0
 14  2  1  0
 21 22  1  0
  6  5  1  0
 22 23  1  0
 12 11  1  0
 23 24  2  0
 12  5  1  0
 23 25  1  0
  6  7  1  1
 21 26  1  0
 12 13  1  1
 17 18  1  0
 14 15  1  0
 18 19  2  0
  6  8  1  0
 18 20  1  0
 10  9  1  0
 26 28  2  0
 10 11  1  0
 26 27  1  0
 10 44  1  0
 10 45  1  0
  9 42  1  0
  9 43  1  0
 11 46  1  0
 11 47  1  0
  5 35  1  6
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
 14 51  1  6
 15 52  1  0
 15 53  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  1 29  1  0
  1 30  1  0
 17 54  1  1
 21 56  1  6
 22 57  1  0
 22 58  1  0
 25 59  1  0
 20 55  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₆

Average Mass

394.5080 Da

Monoisotopic Mass

394.23554 Da

IUPAC Name

(2S,3S)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-acetylpentanedioic acid

Traditional Name

(2S,3S)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-3-acetylpentanedioic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@]([H])(C(=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C(=O)O[H]

InChI Identifier

InChI=1S/C22H34O6/c1-13-7-8-17-21(3,4)9-6-10-22(17,5)16(13)12-28-19(20(26)27)15(14(2)23)11-18(24)25/h15-17,19H,1,6-12H2,2-5H3,(H,24,25)(H,26,27)/t15-,16+,17+,19+,22-/m1/s1

InChI Key

FKQSYILYZWSRGD-ZKLZOCEHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polyporus ciliatus	JEOL database	Cabrera, G. M., et al, Phytochemistry 61, 189 (2005)

Chemical Taxonomy

Classification

Not classified

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	3.55	ALOGPS
logP	3.47	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.09 m³·mol⁻¹	ChemAxon
Polarizability	42.82 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Cabrera, G. M., et al. (2005). Cabrera, G. M., et al, Phytochemistry 61, 189 (2005). Phytochem..

Showing NP-Card for 2''-O-methyl crytoporic acid H (NP0028281)

MOL for NP0028281 (2''-O-methyl crytoporic acid H)

3D MOL for NP0028281 (2''-O-methyl crytoporic acid H)

3D SDF for NP0028281 (2''-O-methyl crytoporic acid H)

3D-SDF for NP0028281 (2''-O-methyl crytoporic acid H)

PDB for NP0028281 (2''-O-methyl crytoporic acid H)

3D PDB for NP0028281 (2''-O-methyl crytoporic acid H)

SMILES for NP0028281 (2''-O-methyl crytoporic acid H)

INCHI for NP0028281 (2''-O-methyl crytoporic acid H)

Structure for NP0028281 (2''-O-methyl crytoporic acid H)

3D Structure for NP0028281 (2''-O-methyl crytoporic acid H)