NP-MRD: Showing NP-Card for (1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0259576)

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Record Information

Version

2.0

Created at

2022-09-08 01:29:57 UTC

Updated at

2022-09-08 01:29:57 UTC

NP-MRD ID

NP0259576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4Z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Celastrus rosthornianus. Based on a literature review very few articles have been published on (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4Z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203292D          

 45 49  0  0  1  0            999 V2000
   -0.3364   -0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2328   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
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  8 10  1  1  0  0  0
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 43 44  1  0  0  0  0
 19 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 24 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 16 11  1  0
 44 19  1  0
 44 14  1  0
 41 20  1  0
 37 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  6
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  6
 21 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  6
 28 83  1  0
 29 84  1  0
 31 85  1  0
 32 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  1
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
M  END


  Mrv1652309082203292D          

 45 49  0  0  1  0            999 V2000
   -0.3364   -0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5903   -3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -3.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342   -2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7464   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540   -2.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1858   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  1  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0259576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)\C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O6/c1-34(2,43)19-9-20-39(8,44)27-16-22-37(6)26(27)12-14-31-36(5)21-18-32(35(3,4)30(36)17-23-38(31,37)7)45-33(42)15-11-25-10-13-28(40)29(41)24-25/h9-11,13,15,19,24,26-27,30-32,40-41,43-44H,12,14,16-18,20-23H2,1-8H3/b15-11+,19-9-/t26-,27+,30+,31-,32+,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
QNEUWEKCOZTHIB-HPQIIQMWSA-N

> <FORMULA>
C39H58O6

> <MOLECULAR_WEIGHT>
622.887

> <EXACT_MASS>
622.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.00969071086588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4Z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
7.995913276333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.612464945867835

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208619942692296

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44334235282990553

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
181.1216

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4Z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.628  -0.606   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.054  -0.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.474   1.401   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.481   0.555   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.635  -1.452   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.164  -2.457   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.435  -4.618   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.997  -2.728   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.831  -3.839   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.870  -5.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.863  -4.381   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.379  -4.652   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.902  -6.101   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.418  -6.372   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.411  -5.195   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.927  -5.466   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.887  -3.746   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.880  -2.569   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.371  -3.475   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   44                                             
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   22   41                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   24   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   20   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   19   14   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4Z)-2,6-Dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₅₈O₆

Average Mass

622.8870 Da

Monoisotopic Mass

622.42334 Da

IUPAC Name

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4Z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,4Z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(C)(O)\C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C39H58O6/c1-34(2,43)19-9-20-39(8,44)27-16-22-37(6)26(27)12-14-31-36(5)21-18-32(35(3,4)30(36)17-23-38(31,37)7)45-33(42)15-11-25-10-13-28(40)29(41)24-25/h9-11,13,15,19,24,26-27,30-32,40-41,43-44H,12,14,16-18,20-23H2,1-8H3/b15-11+,19-9-/t26-,27+,30+,31-,32+,36+,37-,38-,39+/m1/s1

InChI Key

QNEUWEKCOZTHIB-HPQIIQMWSA-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
Celastrus rosthornianus	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
25-hydroxysteroid
20-hydroxysteroid
Steroid ester
14-alpha-methylsteroid
Hydroxysteroid
Steroid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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
logP	8	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	181.12 m³·mol⁻¹	ChemAxon
Polarizability	73.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163193505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0259576)

MOL for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0259576 ((1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,4z)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)