NP-MRD: Showing NP-Card for isoabietenin C (NP0043236)

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Record Information

Version

2.0

Created at

2021-06-21 00:42:11 UTC

Updated at

2021-06-30 00:18:48 UTC

NP-MRD ID

NP0043236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoabietenin C

Provided By

JEOL Database JEOL Logo

Description

isoabietenin C is found in Isodon tenuifolius. It was first documented in 2013 (Yang, J. -H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102423D          

 72 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
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 19 53  1  0
 19 54  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
M  END


  Mrv1652306212102423D          

 72 74  0  0  0  0            999 V2000
    3.6739   -1.3776    2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -1.7880    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -1.5729    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -1.9182   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -2.4737    0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6338   -3.0920    1.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3205   -2.3320    0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1972   -2.7490   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -3.8994   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -4.1952   -1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -4.5869    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.7985    0.9548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5284   -0.4160   -0.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3860    0.6397    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.5778   -0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7796    0.1104   -1.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7435    0.5244   -2.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    0.1823   -3.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.7811   -4.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -0.5309   -4.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    1.3255   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    2.1159   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    1.5175    0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4820    2.6952    0.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8271    2.5980   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    4.0463    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    2.7638    2.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6072    3.1845    2.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.4213    2.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1230    0.3383    2.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6565   -0.8692    3.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -1.4869    4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -2.6406    4.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -1.1848    4.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.1160    1.0350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9856   -0.5717    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -1.4764    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.9023    3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -1.0787    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -3.3281    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -3.2002    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -4.1184    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.5973    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -5.1286   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -4.3132   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -3.3887   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -0.5670    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.9113   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -2.2165   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -1.1792   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.6698   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    0.3540   -4.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    1.8671   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.5551   -5.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    1.8635    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.8886    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    3.5644   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    2.3277   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    4.8934    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    4.1368    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    4.1765   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    3.4970    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    4.1483    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    1.5295    3.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.0998    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.6544    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -3.0796    5.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -2.2921    5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -3.4018    3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.7102   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.5519    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -0.0131    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 13  1  0  0  0  0
 23 55  1  1  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 35 30  1  0  0  0  0
 35 36  1  6  0  0  0
 12 13  1  0  0  0  0
 24 26  1  0  0  0  0
 35 23  1  0  0  0  0
  7  8  1  0  0  0  0
 13 15  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 15  5  1  0  0  0  0
  8  9  1  0  0  0  0
 29 27  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  3 39  1  0  0  0  0
 29 30  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  1  0  0  0
  7 12  1  0  0  0  0
 17 18  1  0  0  0  0
 27 24  1  0  0  0  0
 18 20  2  0  0  0  0
  5  2  1  0  0  0  0
 21 22  2  0  0  0  0
 35 12  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  2  0  0  0  0
 23 21  1  0  0  0  0
 12 47  1  1  0  0  0
  2  1  2  3  0  0  0
 31 32  1  0  0  0  0
 21 16  1  0  0  0  0
 32 34  2  0  0  0  0
 16 17  1  0  0  0  0
 32 33  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 27 62  1  6  0  0  0
 30 66  1  1  0  0  0
 16 51  1  6  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  1  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 28 63  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 14 48  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(O[H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]23[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-12(11-27)16-8-17(34-13(2)28)21-25(7)19(35-14(3)29)9-18(31)24(5,6)22(25)20(32)23(36-15(4)30)26(21,33)10-16/h11,16-19,21-23,31,33H,1,8-10H2,2-7H3/t16-,17-,18+,19+,21+,22-,23+,25+,26-/m0/s1

> <INCHI_KEY>
BZYCORRPHLCSFE-RBFDIYNTSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.564

> <EXACT_MASS>
508.230847359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.45952101027157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,4aS,4bR,5R,7R,8aS,10S,10aS)-5,10-bis(acetyloxy)-7,10a-dihydroxy-4b,8,8-trimethyl-9-oxo-2-(3-oxoprop-1-en-2-yl)-tetradecahydrophenanthren-4-yl acetate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.01849478833333293

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.44077615660197

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.76071939668132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9701111055228466

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
123.83549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,4aS,4bR,5R,7R,8aS,10S,10aS)-5,10-bis(acetyloxy)-7,10a-dihydroxy-4b,8,8-trimethyl-9-oxo-2-(3-oxoprop-1-en-2-yl)-decahydrophenanthren-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    3.6739   -1.3776    2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -1.7880    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -1.5729    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -1.9182   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -2.4737    0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6338   -3.0920    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -2.3320    0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1972   -2.7490   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -3.8994   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -4.1952   -1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -4.5869    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.7985    0.9548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5284   -0.4160   -0.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3860    0.6397    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.5778   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    0.1104   -1.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7435    0.5244   -2.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    0.1823   -3.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.7811   -4.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235   -0.5309   -4.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    1.3255   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    2.1159   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    1.5175    0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4820    2.6952    0.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8271    2.5980   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    4.0463    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    2.7638    2.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6072    3.1845    2.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.4213    2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    0.3383    2.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6565   -0.8692    3.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -1.4869    4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -2.6406    4.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -1.1848    4.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.1160    1.0350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9856   -0.5717    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -1.4764    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.9023    3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -1.0787    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -3.3281    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -3.2002    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -4.1184    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.5973    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -5.1286   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -4.3132   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -3.3887   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -0.5670    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.9113   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -2.2165   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -1.1792   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.6698   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    0.3540   -4.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    1.8671   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.5551   -5.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    1.8635    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.8886    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    3.5644   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    2.3277   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    4.8934    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    4.1368    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    4.1765   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    3.4970    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    4.1483    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    1.5295    3.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.0998    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.6544    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -3.0796    5.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -2.2921    5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -3.4018    3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.7102   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.5519    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -0.0131    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 13  1  0
 23 55  1  1
 24 23  1  0
 24 25  1  6
 35 30  1  0
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  7  8  1  0
 13 15  1  0
 27 28  1  0
 30 31  1  0
 15  5  1  0
  8  9  1  0
 29 27  1  0
  9 10  1  0
  5  6  1  0
  3 39  1  0
 29 30  1  0
  3  4  2  0
  6  7  1  0
 13 14  1  1
  7 12  1  0
 17 18  1  0
 27 24  1  0
 18 20  2  0
  5  2  1  0
 21 22  2  0
 35 12  1  0
 18 19  1  0
  2  3  1  0
  9 11  2  0
 23 21  1  0
 12 47  1  1
  2  1  2  3
 31 32  1  0
 21 16  1  0
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 33 67  1  0
 33 68  1  0
 33 69  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       3.674  -1.378   2.788  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.877  -1.788   1.524  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.260  -1.573   1.001  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.607  -1.918  -0.123  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.888  -2.474   0.589  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.634  -3.092   1.254  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.321  -2.332   0.977  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.197  -2.749  -0.307  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.930  -3.899  -0.326  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.375  -4.195  -1.724  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.193  -4.587   0.650  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.547  -0.799   0.955  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.528  -0.416  -0.201  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.386   0.640   0.286  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.475  -1.578  -0.598  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.780   0.110  -1.436  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.744   0.524  -2.425  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.452   0.182  -3.709  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.461   0.781  -4.639  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.524  -0.531  -4.062  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.083   1.325  -1.089  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.421   2.116  -1.973  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.470   1.518   0.390  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.482   2.695   0.671  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.827   2.598  -0.083  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.837   4.046   0.245  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.770   2.764   2.199  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.607   3.184   2.915  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.182   1.421   2.790  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.123   0.338   2.555  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.657  -0.869   3.147  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.920  -1.487   4.111  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.690  -2.641   4.677  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.215  -1.185   4.448  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.781   0.116   1.035  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.986  -0.572   0.343  0.00  0.00           C+0
HETATM   37  H   UNK     0       2.716  -1.476   3.289  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.450  -0.902   3.381  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.967  -1.079   1.689  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.438  -3.328   0.167  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.769  -3.200   2.335  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.534  -4.118   0.877  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.398  -2.597   1.756  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.945  -5.129  -1.734  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.503  -4.313  -2.373  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.018  -3.389  -2.086  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.088  -0.567   1.880  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.964   0.911  -0.454  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.990  -2.216  -1.348  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.368  -1.179  -1.095  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.116  -0.670  -1.820  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.447   0.354  -4.439  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.480   1.867  -4.517  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.182   0.555  -5.672  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.458   1.863   0.867  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.524   1.889   0.363  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.347   3.564  -0.063  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.702   2.328  -1.135  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.402   4.893   0.651  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.195   4.137   0.602  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.822   4.176  -0.841  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.559   3.497   2.408  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.521   4.148   2.810  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.317   1.530   3.875  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.159   1.100   2.414  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.214   0.654   3.083  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.128  -3.080   5.506  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.653  -2.292   5.061  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.836  -3.402   3.906  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.831  -0.710  -0.730  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.205  -1.552   0.775  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.912  -0.013   0.456  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    5    3    1                                                  
CONECT    3   39    4    2                                                  
CONECT    4    3                                                            
CONECT    5   15    6    2   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    8    6   12   43                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   44   45   46                                             
CONECT   11    9                                                            
CONECT   12   13    7   35   47                                             
CONECT   13   16   12   15   14                                             
CONECT   14   13   48                                                       
CONECT   15   13    5   49   50                                             
CONECT   16   13   21   17   51                                             
CONECT   17   18   16                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18   52   53   54                                             
CONECT   20   18                                                            
CONECT   21   22   23   16                                                  
CONECT   22   21                                                            
CONECT   23   55   24   35   21                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   56   57   58                                             
CONECT   26   24   59   60   61                                             
CONECT   27   28   29   24   62                                             
CONECT   28   27   63                                                       
CONECT   29   27   30   64   65                                             
CONECT   30   35   31   29   66                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32   67   68   69                                             
CONECT   34   32                                                            
CONECT   35   30   36   23   12                                             
CONECT   36   35   70   71   72                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
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    3.8768   -1.7880    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6338   -3.0920    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1972   -2.7490   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -3.8994   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -4.1952   -1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -4.5869    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.7985    0.9548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5284   -0.4160   -0.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3860    0.6397    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.5778   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9199   -1.4869    4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9669   -1.0787    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -3.3281    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -3.2002    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0882   -0.5670    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.9113   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -2.2165   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4800    1.8671   -4.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1951    4.1368    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    4.1765   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    3.4970    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    4.1483    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1589    1.0998    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.6544    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -3.0796    5.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -2.2921    5.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -3.4018    3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.7102   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.5519    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -0.0131    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 13  1  0
 23 55  1  1
 24 23  1  0
 24 25  1  6
 35 30  1  0
 35 36  1  6
 12 13  1  0
 24 26  1  0
 35 23  1  0
  7  8  1  0
 13 15  1  0
 27 28  1  0
 30 31  1  0
 15  5  1  0
  8  9  1  0
 29 27  1  0
  9 10  1  0
  5  6  1  0
  3 39  1  0
 29 30  1  0
  3  4  2  0
  6  7  1  0
 13 14  1  1
  7 12  1  0
 17 18  1  0
 27 24  1  0
 18 20  2  0
  5  2  1  0
 21 22  2  0
 35 12  1  0
 18 19  1  0
  2  3  1  0
  9 11  2  0
 23 21  1  0
 12 47  1  1
  2  1  2  3
 31 32  1  0
 21 16  1  0
 32 34  2  0
 16 17  1  0
 32 33  1  0
 29 64  1  0
 29 65  1  0
 27 62  1  6
 30 66  1  1
 16 51  1  6
 15 49  1  0
 15 50  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  7 43  1  1
  1 37  1  0
  1 38  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 28 63  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 14 48  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₁₀

Average Mass

508.5640 Da

Monoisotopic Mass

508.23085 Da

IUPAC Name

(2S,4S,4aS,4bR,5R,7R,8aS,10S,10aS)-5,10-bis(acetyloxy)-7,10a-dihydroxy-4b,8,8-trimethyl-9-oxo-2-(3-oxoprop-1-en-2-yl)-tetradecahydrophenanthren-4-yl acetate

Traditional Name

(2S,4S,4aS,4bR,5R,7R,8aS,10S,10aS)-5,10-bis(acetyloxy)-7,10a-dihydroxy-4b,8,8-trimethyl-9-oxo-2-(3-oxoprop-1-en-2-yl)-decahydrophenanthren-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(O[H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]23[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H36O10/c1-12(11-27)16-8-17(34-13(2)28)21-25(7)19(35-14(3)29)9-18(31)24(5,6)22(25)20(32)23(36-15(4)30)26(21,33)10-16/h11,16-19,21-23,31,33H,1,8-10H2,2-7H3/t16-,17-,18+,19+,21+,22-,23+,25+,26-/m0/s1

InChI Key

BZYCORRPHLCSFE-RBFDIYNTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Isodon tenuifolius	JEOL database	Yang, J. -H., et al, J. Nat. Prod. 76, 256 (2013)

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	1.07	ALOGPS
logP	-0.018	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.84 m³·mol⁻¹	ChemAxon
Polarizability	51.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yang, J. -H., et al. (2013). Yang, J. -H., et al, J. Nat. Prod. 76, 256 (2013). J. Nat. Prod..

Showing NP-Card for isoabietenin C (NP0043236)

MOL for NP0043236 (isoabietenin C)

3D MOL for NP0043236 (isoabietenin C)

3D SDF for NP0043236 (isoabietenin C)

3D-SDF for NP0043236 (isoabietenin C)

PDB for NP0043236 (isoabietenin C)

3D PDB for NP0043236 (isoabietenin C)

SMILES for NP0043236 (isoabietenin C)

INCHI for NP0043236 (isoabietenin C)

Structure for NP0043236 (isoabietenin C)

3D Structure for NP0043236 (isoabietenin C)