NP-MRD: Showing NP-Card for 3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+ (NP0041756)

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Record Information

Version

1.0

Created at

2021-06-20 23:35:39 UTC

Updated at

2021-06-30 00:16:27 UTC

NP-MRD ID

NP0041756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+

Provided By

JEOL Database JEOL Logo

Description

3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+ is found in C. vulcanicola and M. jelskii. It was first documented in 2013 (PMID: 24956816). Based on a literature review a significant number of articles have been published on 2alpha,3alpha-Dihydroxy-3,24-epoxyfriedelane-29-oic acid methyl ester (PMID: 26226754) (PMID: 24791540) (PMID: 32847772) (PMID: 27352536).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101353D          

 86 91  0  0  0  0            999 V2000
   -2.8758    3.6126   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    3.5330   -2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    2.6172   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.9013   -3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.6300   -3.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7984    4.0691   -3.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6798   -4.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3179    0.3218   -3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.5798   -2.7480 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
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   -1.4626    3.5330   -2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4802   -2.8234    4.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -3.3847    6.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7450   -1.8952    4.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7152   -1.8578    3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -0.1899    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -0.5397    4.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3599    1.1070    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.2318    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.0422    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4503    0.9545   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    2.8701   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    2.8040   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -3.3219    3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7212   -5.4893    4.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11  9  1  0
  9 10  1  6
 31 30  1  0
 35 36  1  0
 33  9  1  0
 30 29  1  0
 17 16  1  0
 26 25  1  0
 16 15  1  0
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 27 15  1  0
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  8  7  1  0
  7  5  1  0
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 18 35  1  0
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 21 22  1  1
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 35 21  1  0
 18 19  1  1
 26 18  1  0
 27 28  1  1
 13 14  1  1
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 18 17  1  0
 21 20  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306212101353D          

 86 91  0  0  0  0            999 V2000
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   -1.4626    3.5330   -2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8513    1.9013   -3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.6300   -3.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7984    4.0691   -3.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6798   -4.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9300    0.2170   -4.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8719   -0.0465   -3.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3179    0.3218   -3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.5798   -2.7480 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0200   -2.1126   -1.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0843   -1.2574   -0.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9443   -0.5397    4.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5969   -0.4324   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2004    2.8040   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -3.3219    3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7212   -5.4893    4.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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 33  9  1  0  0  0  0
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 18 35  1  0  0  0  0
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  5  3  1  1  0  0  0
 31 13  1  0  0  0  0
 33 80  1  1  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 18 17  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 27 29  1  0  0  0  0
 26 69  1  6  0  0  0
 15 13  1  0  0  0  0
  3  2  1  0  0  0  0
 31 33  1  0  0  0  0
  3  4  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 22 64  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
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 16 59  1  0  0  0  0
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 25 68  1  0  0  0  0
 23 65  1  1  0  0  0
 35 83  1  6  0  0  0
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 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
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  8 46  1  0  0  0  0
  7 43  1  0  0  0  0
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 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  6 40  1  0  0  0  0
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 19 62  1  0  0  0  0
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 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 24 66  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]3(C([H])([H])O[C@]1(O[H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-19-30-9-8-20-27(4,21(30)16-23(32)31(19,34)36-18-30)13-15-29(6)22-17-26(3,24(33)35-7)11-10-25(22,2)12-14-28(20,29)5/h19-23,32,34H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,25-,26-,27-,28-,29+,30+,31-/m1/s1

> <INCHI_KEY>
MVNZTSFJXACVBM-GZLLGYDFSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.02137291719019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-11-carboxylate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.5703472746666645

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.06605249464181

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.943782066514862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5696119280174043

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
138.76919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
   -2.8758    3.6126   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    3.5330   -2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    2.6172   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.9013   -3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.6300   -3.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7984    4.0691   -3.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6798   -4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.2170   -4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -0.0465   -3.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3179    0.3218   -3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.5798   -2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -2.1126   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -1.2574   -0.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5706   -1.2569    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.8904    0.8239 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5223   -3.3374    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -3.9804    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -3.1960    3.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3754   -3.4761    4.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -3.2998    5.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -3.0642    5.0414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5824   -3.6486    5.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -1.5397    4.9383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1147   -1.2705    4.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.8403    4.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.6492    2.8910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0538   -1.0090    2.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1931   -0.9100    3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.4446    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    1.0485    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.1928   -0.7018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9110    0.1487   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    0.8489   -1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2121    2.3287   -2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -3.7000    3.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7284   -5.2270    3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    3.9297   -3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    4.3629   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    2.6528   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    4.1602   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    4.3542   -4.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    4.8069   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    1.7653   -5.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    1.9796   -5.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -0.1610   -4.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.3562   -5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.3881   -3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    0.0743   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.2308   -4.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.9055   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -2.1302   -3.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -2.2189   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -3.1350   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -1.0048   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.5328    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770   -2.2431    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -1.9932    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -3.3951    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -3.9592    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -4.1047    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -4.9945    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -4.5072    4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -2.8234    4.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -3.3847    6.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.1013    5.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -1.8952    4.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.6868    4.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.1514    3.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -1.5693    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.8578    3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -0.1899    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -0.5397    4.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    0.4909    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.1070    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.2318    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.0422    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -0.2771   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -0.4324   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    1.1503   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.9545   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    2.8701   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    2.8040   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -3.3219    3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -5.7147    4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -5.6634    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -5.4893    4.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
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  9 10  1  6
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 35 36  1  0
 33  9  1  0
 30 29  1  0
 17 16  1  0
 26 25  1  0
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  7  5  1  0
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 18 35  1  0
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 21 22  1  1
 15 57  1  6
 35 21  1  0
 18 19  1  1
 26 18  1  0
 27 28  1  1
 13 14  1  1
 31 32  1  6
 23 21  1  0
  5  3  1  1
 31 13  1  0
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 18 17  1  0
 21 20  1  0
 20 19  1  0
 27 29  1  0
 26 69  1  6
 15 13  1  0
  3  2  1  0
 31 33  1  0
  3  4  2  0
 13 12  1  0
  2  1  1  0
 10 47  1  0
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  1 39  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      -2.876   3.613  -2.189  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.463   3.533  -2.383  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.075   2.617  -3.318  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.851   1.901  -3.938  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.450   2.630  -3.505  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.798   4.069  -3.965  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.853   1.680  -4.644  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.930   0.217  -4.224  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.872  -0.047  -3.023  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.318   0.322  -3.482  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.891  -1.580  -2.748  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.020  -2.113  -1.609  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.084  -1.257  -0.313  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.571  -1.257   0.151  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.174  -1.890   0.824  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.522  -3.337   1.233  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.641  -3.980   1.984  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.164  -3.196   3.197  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.375  -3.476   4.492  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.294  -3.300   5.596  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.593  -3.064   5.041  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.582  -3.649   5.866  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.845  -1.540   4.938  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.115  -1.270   4.331  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.742  -0.840   4.140  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.290  -1.649   2.891  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.054  -1.009   2.113  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.193  -0.910   3.031  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.412   0.445   1.698  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.479   1.048   0.600  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.541   0.193  -0.702  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.911   0.149  -1.250  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.511   0.849  -1.780  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.212   2.329  -2.189  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.558  -3.700   3.651  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.728  -5.227   3.698  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.370   3.930  -3.112  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.069   4.363  -1.417  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.274   2.653  -1.845  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.860   4.160  -4.222  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.215   4.354  -4.849  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.589   4.807  -3.182  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.151   1.765  -5.485  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.823   1.980  -5.060  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.075  -0.161  -4.027  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.278  -0.356  -5.095  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.436   1.388  -3.694  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.053   0.074  -2.707  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.597  -0.231  -4.386  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.920  -1.906  -2.546  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.627  -2.130  -3.661  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.013  -2.219  -1.958  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.361  -3.135  -1.413  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.273  -1.005  -0.645  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.779  -0.533   0.934  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.877  -2.243   0.513  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.813  -1.993   0.353  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.432  -3.395   1.835  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.709  -3.959   0.354  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.463  -4.105   1.267  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.342  -4.995   2.278  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.009  -4.507   4.541  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.480  -2.823   4.658  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.329  -3.385   6.767  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.885  -1.101   5.943  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.745  -1.895   4.740  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.901  -0.687   4.821  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.092   0.151   3.833  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.134  -1.569   2.186  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.715  -1.858   3.162  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.927  -0.190   2.667  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.944  -0.540   4.028  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.457   0.491   1.368  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.360   1.107   2.572  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.486   1.232   0.989  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.070   2.042   0.387  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.984  -0.277  -2.247  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.597  -0.432  -0.630  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.340   1.150  -1.276  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.450   0.955  -1.217  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.748   2.870  -1.361  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.200   2.804  -2.285  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.361  -3.322   3.006  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.989  -5.715   4.340  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.651  -5.663   2.698  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.721  -5.489   4.080  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7   34    6    3                                             
CONECT    6    5   40   41   42                                             
CONECT    7    8    5   43   44                                             
CONECT    8    9    7   45   46                                             
CONECT    9   11   10   33    8                                             
CONECT   10    9   47   48   49                                             
CONECT   11   12    9   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   14   31   15   12                                             
CONECT   14   13   54   55   56                                             
CONECT   15   16   27   57   13                                             
CONECT   16   17   15   58   59                                             
CONECT   17   16   18   60   61                                             
CONECT   18   35   19   26   17                                             
CONECT   19   18   20   62   63                                             
CONECT   20   21   19                                                       
CONECT   21   22   35   23   20                                             
CONECT   22   21   64                                                       
CONECT   23   25   21   24   65                                             
CONECT   24   23   66                                                       
CONECT   25   26   23   67   68                                             
CONECT   26   25   18   27   69                                             
CONECT   27   15   28   26   29                                             
CONECT   28   27   70   71   72                                             
CONECT   29   30   27   73   74                                             
CONECT   30   31   29   75   76                                             
CONECT   31   30   32   13   33                                             
CONECT   32   31   77   78   79                                             
CONECT   33    9   34   80   31                                             
CONECT   34   33    5   81   82                                             
CONECT   35   36   18   21   83                                             
CONECT   36   35   84   85   86                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  182    0
END

RDKit          3D

86 91  0  0  0  0  0  0  0  0999 V2000
   -2.8758    3.6126   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    3.5330   -2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    2.6172   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.9013   -3.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.6300   -3.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7984    4.0691   -3.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.6798   -4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.2170   -4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -0.0465   -3.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3179    0.3218   -3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.5798   -2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -2.1126   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -1.2574   -0.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5706   -1.2569    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.8904    0.8239 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7086   -3.9592    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3287   -3.3847    6.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.1013    5.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1340   -1.5693    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 40  1  0
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 32 78  1  0
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 24 66  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Value	Source
2a,3a-Dihydroxy-3,24-epoxyfriedelane-29-Oate methyl ester	Generator
2a,3a-Dihydroxy-3,24-epoxyfriedelane-29-Oic acid methyl ester	Generator
2alpha,3alpha-Dihydroxy-3,24-epoxyfriedelane-29-Oate methyl ester	Generator
2Α,3α-dihydroxy-3,24-epoxyfriedelane-29-Oate methyl ester	Generator
2Α,3α-dihydroxy-3,24-epoxyfriedelane-29-Oic acid methyl ester	Generator

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

methyl (1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-11-carboxylate

Traditional Name

methyl (1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-11-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]3(C([H])([H])O[C@]1(O[H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O5/c1-19-30-9-8-20-27(4,21(30)16-23(32)31(19,34)36-18-30)13-15-29(6)22-17-26(3,24(33)35-7)11-10-25(22,2)12-14-28(20,29)5/h19-23,32,34H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,25-,26-,27-,28-,29+,30+,31-/m1/s1

InChI Key

MVNZTSFJXACVBM-GZLLGYDFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Celastrus vulcanicola	JEOL database	Ardiles, A. E., et al, Phytochem. 84, 116 (2012)
Maytenus jelskii	JEOL database	Ardiles, A. E., et al, Phytochem. 84, 116 (2012)

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	4.88	ALOGPS
logP	5.57	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.77 m³·mol⁻¹	ChemAxon
Polarizability	58.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

10270951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21636465

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhong J, Huang CG, Yu YJ, Li ZQ, Wang W, Huang XZ, Liu WX, Yuan Y, Jiang ZY: [Chemical constituents from Perovskia atriplicifolia]. Zhongguo Zhong Yao Za Zhi. 2015 Mar;40(6):1108-13. [PubMed:26226754 ]
Yin W, Liu JQ, Zhang GS: [Chemical constituents of Osmanthus fragrans fruits]. Zhongguo Zhong Yao Za Zhi. 2013 Dec;38(24):4329-34. [PubMed:24791540 ]
Munissi JJE, Isyaka SM, Mas-Claret E, Brabner M, Langat MK, Nyandoro SS, Mulholland DA: Ent-clerodane and ent-trachylobane diterpenoids from Croton dictyophlebodes. Phytochemistry. 2020 Nov;179:112487. doi: 10.1016/j.phytochem.2020.112487. Epub 2020 Aug 22. [PubMed:32847772 ]
Lu HX, Wu ZL, Liang WJ, Chen ML, Huang BB, Wei QQ: [Chemical Constituents from Semiliquidambar cathayensis Roots]. Zhong Yao Cai. 2015 Dec;38(12):2543-6. [PubMed:27352536 ]
Jiang YP, Li H, Pan XZ, Sun XG, Tang QF, Shao M: [Chemical constituents from the roots of Ilex pubescens]. Zhong Yao Cai. 2013 Nov;36(11):1774-8. [PubMed:24956816 ]
Ardiles, A. E., et al. (2012). Ardiles, A. E., et al, Phytochem. 84, 116 (2012). Phytochem..

Showing NP-Card for 3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+ (NP0041756)

MOL for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

3D MOL for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

3D SDF for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

3D-SDF for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

PDB for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

3D PDB for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

SMILES for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

INCHI for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

Structure for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)

3D Structure for NP0041756 (3beta,24-epoxy-2alpha,3alpha-dihydroxy-D:A-friedooleanan-29-oic acid meth+)