NP-MRD: Showing NP-Card for ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside (NP0027898)

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Record Information

Version

1.0

Created at

2021-06-19 19:55:51 UTC

Updated at

2021-06-29 23:54:19 UTC

NP-MRD ID

NP0027898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside is found in Wollastonia biflora , Siegesbeckia orientalis var.pubescens and Siegesbeckia orientalis L.. It was first documented in 2005 (Giang, P. M., et al.). Based on a literature review very few articles have been published on (5beta,9beta,10alpha,13S,15R)-18-(beta-D-Glucopyranosyloxy)pimara-8(14)-ene-15,16-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121553D          

 78 81  0  0  0  0            999 V2000
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    0.4843    0.6650   -1.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3921   -0.2080   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2524   -0.6708    2.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2193   -0.7260    4.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0430   -0.1266    5.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8244   -2.8175   -3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -0.3293   -4.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -1.9146   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -0.2450    0.2213   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.6650   -1.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1917    1.8299   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3921   -0.2080   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.3452    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -0.0590    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.6708    2.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2185   -0.1544    3.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.7260    4.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2228    1.2732    5.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.4925    5.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1333   -2.3180   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -0.5282   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    0.9408   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.2559   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.3528   -3.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    2.0916   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.7314   -3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 17  1  0
 17 19  1  0
 19 10  1  0
 10 11  1  0
 21  2  1  0
 21 22  1  0
 22 23  1  0
 34 33  1  0
 24 25  2  0
 26 32  1  0
 32 33  1  0
 21  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 23 24  1  0
  6  7  1  6
 34 24  1  0
  6  8  1  0
  2  1  1  1
 26 25  1  0
  2 34  1  0
 11 12  1  0
 21 60  1  6
 12 15  1  0
 34 78  1  6
 26 27  1  6
 10  9  1  0
 26 28  1  0
 28 30  1  0
 19 20  1  0
 30 31  1  0
 17 18  1  0
 28 29  1  0
  8  9  1  0
 15 16  1  0
 12 13  1  0
 16 55  1  0
 15 54  1  1
 10 49  1  6
 13 51  1  0
 13 52  1  0
 12 50  1  6
 19 58  1  1
 20 59  1  0
 17 56  1  6
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 14 53  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
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  5 43  1  0
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  7 45  1  0
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  8 47  1  0
  8 48  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  6
 30 71  1  0
 30 72  1  0
 31 73  1  0
 29 70  1  0
M  END


  Mrv1652306192121553D          

 78 81  0  0  0  0            999 V2000
   -0.2450    0.2213   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.6650   -1.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7798    2.1846   -1.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8855    2.5260   -0.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1917    1.8299   -0.8544 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0770    0.2855   -0.9394 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -0.2080   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.3452    0.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2308   -0.0590    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.6708    2.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2185   -0.1544    3.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.7260    4.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0430   -0.1266    5.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2228    1.2732    5.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.4925    5.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5957   -1.2096    6.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -0.9749    4.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9622   -0.6275    5.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.3620    3.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6913   -0.8978    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -0.0910   -1.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6276   -1.6102   -2.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6786   -1.9051   -3.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6085   -1.1316   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -1.7463   -3.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -1.0617   -3.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319   -0.9316   -4.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -1.9791   -2.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5933   -2.0849   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600   -1.5403   -2.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6817   -0.3591   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852    0.3395   -2.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7892    1.1194   -2.9259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4413    0.3673   -2.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3369    0.3877    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.8345   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.8056   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.7371   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.5699   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    2.2749    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.6107   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    2.1236   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    2.2219   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.0939   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.2978   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    0.2109   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    0.0525    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -1.4326    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.7540    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -1.8036    4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.2544    4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.6125    6.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.5930    6.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.5701    5.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -1.0919    6.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -2.0705    4.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418   -0.7702    4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    0.7210    3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -0.5606    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    0.2573   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -2.1264   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -2.0459   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -2.9854   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -1.6313   -4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -2.8175   -3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -0.3293   -4.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -1.9146   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.4511   -5.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -2.9939   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -2.2664   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289   -1.3730   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -2.3180   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -0.5282   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    0.9408   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.2559   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.3528   -3.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    2.0916   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.7314   -3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 10  1  0  0  0  0
 10 11  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 34 33  1  0  0  0  0
 24 25  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  6  0  0  0
 34 24  1  0  0  0  0
  6  8  1  0  0  0  0
  2  1  1  1  0  0  0
 26 25  1  0  0  0  0
  2 34  1  0  0  0  0
 11 12  1  0  0  0  0
 21 60  1  6  0  0  0
 12 15  1  0  0  0  0
 34 78  1  6  0  0  0
 26 27  1  6  0  0  0
 10  9  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 19 20  1  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 16 55  1  0  0  0  0
 15 54  1  1  0  0  0
 10 49  1  6  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 12 50  1  6  0  0  0
 19 58  1  1  0  0  0
 20 59  1  0  0  0  0
 17 56  1  6  0  0  0
 18 57  1  0  0  0  0
 14 53  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  6  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 29 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@@]1(C([H])=C2C([H])([H])C([H])([H])[C@]3([H])[C@](C([H])([H])[H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O8/c1-24(19(29)13-28)10-7-16-15(11-24)5-6-18-25(2,8-4-9-26(16,18)3)14-33-23-22(32)21(31)20(30)17(12-27)34-23/h11,16-23,27-32H,4-10,12-14H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+,25+,26+/m1/s1

> <INCHI_KEY>
BINZUKMAXBYQAN-SHNINHJWSA-N

> <FORMULA>
C26H44O8

> <MOLECULAR_WEIGHT>
484.63

> <EXACT_MASS>
484.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.541687829313254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.7721984003333324

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.118663283795822

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200591972580781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.947832397599961

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
125.8977

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -0.2450    0.2213   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.6650   -1.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7798    2.1846   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    2.5260   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    1.8299   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.2855   -0.9394 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -0.2080   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.3452    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -0.0590    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.6708    2.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2185   -0.1544    3.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.7260    4.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0430   -0.1266    5.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.2732    5.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.4925    5.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5957   -1.2096    6.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -0.9749    4.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9622   -0.6275    5.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.3620    3.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6913   -0.8978    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -0.0910   -1.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6276   -1.6102   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -1.9051   -3.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.1316   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -1.7463   -3.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -1.0617   -3.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7319   -0.9316   -4.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -1.9791   -2.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5933   -2.0849   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600   -1.5403   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6817   -0.3591   -1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852    0.3395   -2.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    1.1194   -2.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    0.3673   -2.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3369    0.3877    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.8345   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.8056   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.7371   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.5699   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    2.2749    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.6107   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    2.1236   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    2.2219   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.0939   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.2978   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    0.2109   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    0.0525    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -1.4326    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.7540    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -1.8036    4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.2544    4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.6125    6.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.5930    6.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.5701    5.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -1.0919    6.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -2.0705    4.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418   -0.7702    4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    0.7210    3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -0.5606    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    0.2573   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -2.1264   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -2.0459   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -2.9854   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -1.6313   -4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -2.8175   -3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -0.3293   -4.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -1.9146   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.4511   -5.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -2.9939   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -2.2664   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289   -1.3730   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -2.3180   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -0.5282   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    0.9408   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.2559   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.3528   -3.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    2.0916   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.7314   -3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 17  1  0
 17 19  1  0
 19 10  1  0
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 21  2  1  0
 21 22  1  0
 22 23  1  0
 34 33  1  0
 24 25  2  0
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 21  6  1  0
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  3  4  1  0
  4  5  1  0
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 23 24  1  0
  6  7  1  6
 34 24  1  0
  6  8  1  0
  2  1  1  1
 26 25  1  0
  2 34  1  0
 11 12  1  0
 21 60  1  6
 12 15  1  0
 34 78  1  6
 26 27  1  6
 10  9  1  0
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 28 30  1  0
 19 20  1  0
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 17 18  1  0
 28 29  1  0
  8  9  1  0
 15 16  1  0
 12 13  1  0
 16 55  1  0
 15 54  1  1
 10 49  1  6
 13 51  1  0
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 14 53  1  0
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 32 74  1  0
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  3 38  1  0
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  4 40  1  0
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  7 46  1  0
  8 47  1  0
  8 48  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  6
 30 71  1  0
 30 72  1  0
 31 73  1  0
 29 70  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.245   0.221  -0.312  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.484   0.665  -1.600  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.780   2.185  -1.497  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.886   2.526  -0.500  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.192   1.830  -0.854  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.077   0.286  -0.939  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.392  -0.208  -1.611  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.023  -0.345   0.477  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.231  -0.059   1.191  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.252  -0.671   2.488  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.219  -0.154   3.317  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.219  -0.726   4.637  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.043  -0.127   5.424  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.223   1.273   5.638  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.558  -0.493   5.357  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.596  -1.210   6.598  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.717  -0.975   4.484  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.962  -0.628   5.112  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.632  -0.362   3.092  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.691  -0.898   2.281  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.855  -0.091  -1.858  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.628  -1.610  -2.022  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.679  -1.905  -3.186  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.609  -1.132  -3.061  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.802  -1.746  -3.148  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.158  -1.062  -3.011  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.732  -0.932  -4.438  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.090  -1.979  -2.139  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.593  -2.085  -0.789  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.560  -1.540  -2.023  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.682  -0.359  -1.236  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.985   0.340  -2.378  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.789   1.119  -2.926  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.441   0.367  -2.857  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.337   0.388   0.591  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.528  -0.835  -0.327  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.158   0.806  -0.163  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.119   2.737  -1.200  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.068   2.570  -2.484  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.581   2.275   0.521  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.048   3.611  -0.511  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.961   2.124  -0.130  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.529   2.222  -1.824  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.441   0.094  -2.664  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.486  -1.298  -1.570  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.277   0.211  -1.118  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.195   0.053   1.058  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.911  -1.433   0.407  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.129  -1.754   2.355  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.029  -1.804   4.543  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.114  -0.254   4.859  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.936  -0.613   6.399  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.428   1.593   6.098  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.701   0.570   5.588  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.511  -1.092   6.925  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.718  -2.071   4.422  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.642  -0.770   4.422  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.799   0.721   3.146  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.509  -0.561   1.380  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.171   0.257  -2.856  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.571  -2.126  -2.227  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.230  -2.046  -1.099  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.496  -2.985  -3.230  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.163  -1.631  -4.132  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.824  -2.817  -3.349  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.646  -0.329  -4.452  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.972  -1.915  -4.860  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.022  -0.451  -5.121  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.086  -2.994  -2.558  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.638  -2.266  -0.849  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.029  -1.373  -2.995  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.133  -2.318  -1.506  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.120  -0.528  -0.452  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.887   0.941  -2.547  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.885   0.256  -1.292  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.993   1.353  -3.980  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.737   2.092  -2.429  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.119   0.731  -3.733  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2   21    3    1   34                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6   21    5    7    8                                             
CONECT    7    6   44   45   46                                             
CONECT    8    6    9   47   48                                             
CONECT    9   10    8                                                       
CONECT   10   19   11    9   49                                             
CONECT   11   10   12                                                       
CONECT   12   11   15   13   50                                             
CONECT   13   14   12   51   52                                             
CONECT   14   13   53                                                       
CONECT   15   17   12   16   54                                             
CONECT   16   15   55                                                       
CONECT   17   15   19   18   56                                             
CONECT   18   17   57                                                       
CONECT   19   17   10   20   58                                             
CONECT   20   19   59                                                       
CONECT   21    2   22    6   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   25   23   34                                                  
CONECT   25   24   26   65                                                  
CONECT   26   32   25   27   28                                             
CONECT   27   26   66   67   68                                             
CONECT   28   26   30   29   69                                             
CONECT   29   28   70                                                       
CONECT   30   28   31   71   72                                             
CONECT   31   30   73                                                       
CONECT   32   26   33   74   75                                             
CONECT   33   34   32   76   77                                             
CONECT   34   33   24    2   78                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -0.2450    0.2213   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.6650   -1.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7798    2.1846   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    2.5260   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    1.8299   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.2855   -0.9394 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -0.2080   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.3452    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -0.0590    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.6708    2.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2185   -0.1544    3.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.7260    4.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0430   -0.1266    5.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.2732    5.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.4925    5.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5957   -1.2096    6.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -0.9749    4.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9622   -0.6275    5.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.3620    3.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6913   -0.8978    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -0.0910   -1.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6276   -1.6102   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0289   -1.3730   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -2.3180   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -0.5282   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7372    2.0916   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.7314   -3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(5b,9b,10a,13S,15R)-18-(b-D-Glucopyranosyloxy)pimara-8(14)-ene-15,16-diol	Generator
(5Β,9β,10α,13S,15R)-18-(β-D-glucopyranosyloxy)pimara-8(14)-ene-15,16-diol	Generator

Chemical Formula

C₂₆H₄₄O₈

Average Mass

484.6300 Da

Monoisotopic Mass

484.30362 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(1R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(O[H])[C@@]1(C([H])=C2C([H])([H])C([H])([H])[C@]3([H])[C@](C([H])([H])[H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H44O8/c1-24(19(29)13-28)10-7-16-15(11-24)5-6-18-25(2,8-4-9-26(16,18)3)14-33-23-22(32)21(31)20(30)17(12-27)34-23/h11,16-23,27-32H,4-10,12-14H2,1-3H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+,25+,26+/m1/s1

InChI Key

BINZUKMAXBYQAN-SHNINHJWSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melanthera biflora	Plant	KNApSAcK
Siegesbeckia orientalis var.pubescens	-	KNApSAcK
Sigesbeckia orientalis	JEOL database	Giang, P. M., et al, Chem. Pharm. Bull. 53, 232 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Abietane diterpenoid
Diterpenoid
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.74	ALOGPS
logP	0.77	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.9 m³·mol⁻¹	ChemAxon
Polarizability	53.54 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10185426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21575978

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Giang, P. M., et al. (2005). Giang, P. M., et al, Chem. Pharm. Bull. 53, 232 (2005). Chem. Pharm. Bull..

Showing NP-Card for ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside (NP0027898)

MOL for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

3D MOL for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

3D SDF for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

3D-SDF for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

PDB for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

3D PDB for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

SMILES for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

INCHI for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

Structure for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)

3D Structure for NP0027898 (ent-15,16,19-trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside)