NP-MRD: Showing NP-Card for dimethyl poricoate A (NP0040227)

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Record Information

Version

2.0

Created at

2021-06-20 22:26:53 UTC

Updated at

2021-06-30 00:14:01 UTC

NP-MRD ID

NP0040227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dimethyl poricoate A

Provided By

JEOL Database JEOL Logo

Description

Dimethyl poricoate A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. dimethyl poricoate A is found in Poria cocos. dimethyl poricoate A was first documented in 2011 (Kikuchi, T., et al.). Based on a literature review very few articles have been published on Dimethyl poricoate A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100263D          

 88 90  0  0  0  0            999 V2000
    3.1387    5.1499    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    4.6275    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    3.3203    1.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5800    2.1561    1.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8312    1.7343    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8619    1.2653   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    0.2944   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.0739   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.7077   -2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    0.5979    0.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2684    0.9853    1.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1557    0.5549    3.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    0.2859    1.4988 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2521   -5.2390   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217   -5.1693   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6199   -1.8102   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
    3.1387    5.1499    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    4.6275    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    3.3203    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.1561    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8619    1.2653   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    0.2944   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0513    4.7071    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0751    7.1162    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1809    4.5108    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 14 13  1  0
 13 11  1  0
 10 34  1  0
 10 11  1  0
 36 37  1  0
  4  3  1  0
 16 17  2  0
 16 14  1  0
  3  2  1  0
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 10 49  1  1
 10  5  1  0
 31 16  1  0
 14 15  1  1
 31 32  2  0
 36 38  1  0
 34 33  1  0
 34 35  1  6
 33 32  1  0
 23 24  1  6
 11 12  1  0
 23 31  1  0
  2  1  2  3
 26 25  1  0
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 22 20  1  0
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 27 28  2  0
 23 25  1  0
 29 30  1  0
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 34 14  1  0
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 21 61  1  0
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  9 46  1  0
  9 47  1  0
  9 48  1  0
M  END


  Mrv1652306212100263D          

 88 90  0  0  0  0            999 V2000
    3.1387    5.1499    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    4.6275    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    3.3203    1.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5800    2.1561    1.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8312    1.7343    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8619    1.2653   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    0.2944   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.0739   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8040    0.5979    0.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  2  3  0  0  0
 26 25  1  0  0  0  0
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 29 30  1  0  0  0  0
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 20 21  2  3  0  0  0
 19 18  1  0  0  0  0
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 18 17  1  0  0  0  0
  6  7  2  0  0  0  0
 34 14  1  0  0  0  0
  6  8  1  0  0  0  0
  2 36  1  0  0  0  0
  8  9  1  0  0  0  0
 12 51  1  0  0  0  0
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 36 82  1  1  0  0  0
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 37 84  1  0  0  0  0
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 18 58  1  0  0  0  0
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 33 77  1  0  0  0  0
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 15 55  1  0  0  0  0
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 30 73  1  0  0  0  0
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 30 75  1  0  0  0  0
 21 61  1  0  0  0  0
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  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040227

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O5/c1-20(2)22(5)11-12-23(30(36)38-10)29-27(34)19-33(8)26-14-13-24(21(3)4)31(6,17-16-28(35)37-9)25(26)15-18-32(29,33)7/h14-15,20,23-24,27,29,34H,3,5,11-13,16-19H2,1-2,4,6-10H3/t23-,24+,27-,29+,31+,32-,33+/m1/s1

> <INCHI_KEY>
VPCZHRULCHEYRV-QSZXRLQHSA-N

> <FORMULA>
C33H50O5

> <MOLECULAR_WEIGHT>
526.758

> <EXACT_MASS>
526.36582471

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.12099092641708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
5.779623301666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.872239471288083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854682455258591

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
153.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
    3.1387    5.1499    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    4.6275    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    3.3203    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.1561    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    1.7343    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8619    1.2653   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    0.2944   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.0739   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.7077   -2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    0.5979    0.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2684    0.9853    1.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1557    0.5549    3.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    0.2859    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.7024    0.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7028   -2.0081    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.1538   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.0633   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -1.5870   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -2.7712   -2.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1999   -3.3909   -2.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465   -2.6767   -3.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781   -4.8842   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -2.3975   -2.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9920   -1.3817   -4.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -3.6758   -3.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -4.7610   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -5.9371   -3.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -6.0401   -4.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -6.8750   -2.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -8.0321   -2.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.7080   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -1.5662   -2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -0.8212   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    0.1146   -0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6379    1.3483   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    5.3245    2.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6483    6.6815    2.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    5.4782    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    6.0934   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    4.6493   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    3.0336    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    3.4826    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    2.4351    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    1.2969    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    2.6091    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    2.4163   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    1.7686   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    0.7029   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.2551    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    2.0685    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.7761    3.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.0378    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -0.2103    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.8268    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -2.7450    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.4963    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304   -0.6337    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861   -0.7622   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -1.9324   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -3.5344   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406   -3.1541   -4.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -1.5981   -3.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521   -5.2390   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217   -5.1693   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -5.4154   -3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.0771   -4.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -1.8102   -4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -0.4680   -3.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -3.3918   -4.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -4.1149   -4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -4.3662   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -5.1414   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -8.7124   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -8.5457   -3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -7.7585   -3.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -1.9626   -3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -1.5478   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -0.2467   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    2.1074   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    1.0795   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.8384   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    4.7071    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    6.5769    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    7.1162    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    7.3975    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    6.1508    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    5.8906    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    4.5108    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 14 13  1  0
 13 11  1  0
 10 34  1  0
 10 11  1  0
 36 37  1  0
  4  3  1  0
 16 17  2  0
 16 14  1  0
  3  2  1  0
  5  4  1  0
 10 49  1  1
 10  5  1  0
 31 16  1  0
 14 15  1  1
 31 32  2  0
 36 38  1  0
 34 33  1  0
 34 35  1  6
 33 32  1  0
 23 24  1  6
 11 12  1  0
 23 31  1  0
  2  1  2  3
 26 25  1  0
 26 27  1  0
 22 20  1  0
 27 29  1  0
 20 19  1  0
 27 28  2  0
 23 25  1  0
 29 30  1  0
 23 19  1  0
 20 21  2  3
 19 18  1  0
 19 60  1  1
 18 17  1  0
  6  7  2  0
 34 14  1  0
  6  8  1  0
  2 36  1  0
  8  9  1  0
 12 51  1  0
  5 45  1  6
  4 43  1  0
  4 44  1  0
  3 41  1  0
  3 42  1  0
 36 82  1  1
 37 83  1  0
 37 84  1  0
 37 85  1  0
 26 71  1  0
 26 72  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 25 69  1  0
 25 70  1  0
 18 58  1  0
 18 59  1  0
 33 77  1  0
 33 78  1  0
 32 76  1  0
 13 52  1  0
 13 53  1  0
 11 50  1  1
 17 57  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
  1 39  1  0
  1 40  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 21 61  1  0
 21 62  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.139   5.150   0.048  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.920   4.628   1.268  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.568   3.320   1.678  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.580   2.156   1.860  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.831   1.734   0.574  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.862   1.265  -0.438  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.592   0.294  -0.289  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.858   2.074  -1.534  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.812   1.708  -2.531  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.804   0.598   0.836  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.268   0.985   1.894  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.156   0.555   3.180  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.587   0.286   1.499  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.190  -0.702   0.380  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.703  -2.008   1.085  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.249  -1.154  -0.628  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.567  -1.063  -0.382  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.617  -1.587  -1.307  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.083  -2.771  -2.139  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.200  -3.391  -2.994  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.046  -2.677  -3.758  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.378  -4.884  -2.879  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.731  -2.397  -2.876  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.992  -1.382  -4.021  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.111  -3.676  -3.539  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.634  -4.761  -2.564  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.028  -5.937  -3.296  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.916  -6.040  -4.509  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.627  -6.875  -2.390  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.032  -8.032  -2.978  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.732  -1.708  -1.899  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.417  -1.566  -2.201  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.606  -0.821  -1.373  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.073   0.115  -0.359  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.638   1.348  -1.138  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.063   5.324   2.318  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.648   6.681   2.720  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.610   5.478   1.861  0.00  0.00           C+0
HETATM   39  H   UNK     0       2.697   6.093  -0.258  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.767   4.649  -0.683  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.346   3.034   0.959  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.099   3.483   2.625  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.861   2.435   2.637  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.139   1.297   2.254  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.305   2.609   0.177  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.724   2.416  -3.360  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.828   1.769  -2.130  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.604   0.703  -2.912  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.384  -0.255   1.214  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.426   2.068   1.938  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.549   0.776   3.814  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.290   1.038   1.121  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.069  -0.210   2.349  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.062  -1.827   1.845  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.293  -2.745   0.387  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.540  -2.496   1.601  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.930  -0.634   0.547  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.986  -0.762  -1.926  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.466  -1.932  -0.702  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.829  -3.534  -1.387  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.841  -3.154  -4.325  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.974  -1.598  -3.852  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.252  -5.239  -3.436  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.522  -5.169  -1.832  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.506  -5.415  -3.269  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.057  -1.077  -4.508  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.620  -1.810  -4.808  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.475  -0.468  -3.659  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.268  -3.392  -4.183  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.835  -4.115  -4.237  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.869  -4.366  -1.889  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.468  -5.141  -1.968  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.255  -8.712  -2.172  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.750  -8.546  -3.625  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.868  -7.758  -3.537  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.022  -1.963  -3.132  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.261  -1.548  -0.879  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.240  -0.247  -2.057  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.063   2.107  -0.475  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.420   1.079  -1.854  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.151   1.838  -1.718  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.051   4.707   3.225  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.686   6.577   3.055  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.075   7.116   3.547  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.629   7.397   1.892  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.520   6.151   1.002  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.004   5.891   2.670  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.181   4.511   1.580  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    3    1   36                                                  
CONECT    3    4    2   41   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    6    4   10   45                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   46   47   48                                             
CONECT   10   34   11   49    5                                             
CONECT   11   13   10   12   50                                             
CONECT   12   11   51                                                       
CONECT   13   14   11   52   53                                             
CONECT   14   13   16   15   34                                             
CONECT   15   14   54   55   56                                             
CONECT   16   17   14   31                                                  
CONECT   17   16   18   57                                                  
CONECT   18   19   17   58   59                                             
CONECT   19   20   23   18   60                                             
CONECT   20   22   19   21                                                  
CONECT   21   20   61   62                                                  
CONECT   22   20   63   64   65                                             
CONECT   23   24   31   25   19                                             
CONECT   24   23   66   67   68                                             
CONECT   25   26   23   69   70                                             
CONECT   26   25   27   71   72                                             
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   73   74   75                                             
CONECT   31   16   32   23                                                  
CONECT   32   31   33   76                                                  
CONECT   33   34   32   77   78                                             
CONECT   34   10   33   35   14                                             
CONECT   35   34   79   80   81                                             
CONECT   36   37   38    2   82                                             
CONECT   37   36   83   84   85                                             
CONECT   38   36   86   87   88                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

RDKit          3D

88 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
Dimethyl poricoic acid a	Generator

Chemical Formula

C₃₃H₅₀O₅

Average Mass

526.7580 Da

Monoisotopic Mass

526.36582 Da

IUPAC Name

methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate

Traditional Name

methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C3=C([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H50O5/c1-20(2)22(5)11-12-23(30(36)38-10)29-27(34)19-33(8)26-14-13-24(21(3)4)31(6,17-16-28(35)37-9)25(26)15-18-32(29,33)7/h14-15,20,23-24,27,29,34H,3,5,11-13,16-19H2,1-2,4,6-10H3/t23-,24+,27-,29+,31+,32-,33+/m1/s1

InChI Key

VPCZHRULCHEYRV-QSZXRLQHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Wolfiporia cocos	JEOL database	Kikuchi, T., et al, J. Nat. Prod. 74, 137 (2011)

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
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	6.67	ALOGPS
logP	5.78	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	153.81 m³·mol⁻¹	ChemAxon
Polarizability	62.12 Å³	ChemAxon
Number of Rings	3	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

26348191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51042622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kikuchi, T., et al. (2011). Kikuchi, T., et al, J. Nat. Prod. 74, 137 (2011). J. Nat. Prod..

Showing NP-Card for dimethyl poricoate A (NP0040227)

MOL for NP0040227 (dimethyl poricoate A)

3D MOL for NP0040227 (dimethyl poricoate A)

3D SDF for NP0040227 (dimethyl poricoate A)

3D-SDF for NP0040227 (dimethyl poricoate A)

PDB for NP0040227 (dimethyl poricoate A)

3D PDB for NP0040227 (dimethyl poricoate A)

SMILES for NP0040227 (dimethyl poricoate A)

INCHI for NP0040227 (dimethyl poricoate A)

Structure for NP0040227 (dimethyl poricoate A)

3D Structure for NP0040227 (dimethyl poricoate A)