NP-MRD: Showing NP-Card for (1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0178334)

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Record Information

Version

2.0

Created at

2022-09-03 16:18:24 UTC

Updated at

2022-09-03 16:18:25 UTC

NP-MRD ID

NP0178334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid

Description

24-(4-Hydroxycinnamoyloxy)-2alpha,3beta-dihydroxyurs-12-ene-28-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid is found in Plumeria obtusa. Based on a literature review very few articles have been published on 24-(4-Hydroxycinnamoyloxy)-2alpha,3beta-dihydroxyurs-12-ene-28-oic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218182D          

 46 51  0  0  1  0            999 V2000
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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 15 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
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  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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   10.4827   -2.4311   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0
 33  7  1  0
 30  8  1  0
 29 23  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 45 97  1  1
 44 95  1  0
 44 96  1  0
 43 93  1  0
 43 94  1  0
 38 90  1  0
 38 91  1  0
 37 88  1  0
 37 89  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  1
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 13 63  1  6
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 21 70  1  0
 22 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  6
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
  3 51  1  1
  2 50  1  6
  1 47  1  0
  1 48  1  0
  1 49  1  0
 42 92  1  0
M  END


  Mrv1652309032218182D          

 46 51  0  0  1  0            999 V2000
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8325   -8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -8.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510   -9.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1190  -10.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623  -10.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438   -9.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2005   -9.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 15 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0178334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(COC(=O)\C=C\C6=CC=C(O)C=C6)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9+/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1

> <INCHI_KEY>
ADBNLBJPUAZWEK-VIMZWQMFSA-N

> <FORMULA>
C39H54O7

> <MOLECULAR_WEIGHT>
634.854

> <EXACT_MASS>
634.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10243039381461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
6.956456042333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398637490029941

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744115799684607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1618678772294704

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
178.38280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.505 -12.374   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.685 -11.384   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.773 -13.890   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.220 -14.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.487 -15.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.934 -16.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.202 -17.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.022 -18.967   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.290 -20.483   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.575 -18.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.308 -16.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.206  -5.803   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9   10   30                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   30                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   15    8   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    7   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    4   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    3   40   43                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    2   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
24-(4-Hydroxycinnamoyloxy)-2a,3b-dihydroxyurs-12-ene-28-Oate	Generator
24-(4-Hydroxycinnamoyloxy)-2a,3b-dihydroxyurs-12-ene-28-Oic acid	Generator
24-(4-Hydroxycinnamoyloxy)-2alpha,3beta-dihydroxyurs-12-ene-28-Oate	Generator
24-(4-Hydroxycinnamoyloxy)-2α,3β-dihydroxyurs-12-ene-28-Oate	Generator
24-(4-Hydroxycinnamoyloxy)-2α,3β-dihydroxyurs-12-ene-28-Oic acid	Generator

Chemical Formula

C₃₉H₅₄O₇

Average Mass

634.8540 Da

Monoisotopic Mass

634.38695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(COC(=O)\C=C\C6=CC=C(O)C=C6)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9+/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1

InChI Key

ADBNLBJPUAZWEK-VIMZWQMFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plumeria obtusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Styrene
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
1,2-diol
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102157222

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0178334)

MOL for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D MOL for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D SDF for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D-SDF for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

PDB for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D PDB for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

SMILES for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

INCHI for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

Structure for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D Structure for NP0178334 ((1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid)