NP-MRD: Showing NP-Card for (1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid (NP0215799)

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Record Information

Version

2.0

Created at

2022-09-05 15:31:54 UTC

Updated at

2022-09-05 15:31:55 UTC

NP-MRD ID

NP0215799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid

Description

(1S,2R,4R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bR)-11-hydroxy-10-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid is found in Diospyros dendo. Based on a literature review very few articles have been published on (1S,2R,4R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bR)-11-hydroxy-10-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217312D          

 47 52  0  0  1  0            999 V2000
    6.4895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  6  0  0  0
 18 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   13.4133   -0.7183    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2735   -1.1703    0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9692   -0.8202    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    0.0387   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5497    1.0369   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0521   -2.4707    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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 16 18  1  0
 18 19  1  0
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 20 21  1  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
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 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 33 34  1  0
 34 36  1  0
 34 35  2  0
 18 42  1  0
 42 43  1  0
 42 44  1  0
  6 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 42 12  1  0
 23 16  1  0
 40 26  1  0
 40 21  1  0
 37 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  8 54  1  0
 12 55  1  6
 13 56  1  6
 14 57  1  0
 15 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  1
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  1
 24 72  1  0
 24 73  1  0
 25 74  1  0
 27 75  1  1
 28 76  1  6
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  6
 37 88  1  6
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 36 87  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 47103  1  0
M  END


  Mrv1652309052217312D          

 47 52  0  0  1  0            999 V2000
    6.4895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  6  0  0  0
 18 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(=O)O[C@@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)C[C@H]([C@H]5CC[C@@]43C)C(O)=O)C2(C)C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O7/c1-22-19-26(36(44)45)25-15-17-39(6)27(34(25)23(22)2)11-13-32-38(5)21-29(42)35(37(3,4)31(38)16-18-40(32,39)7)47-33(43)14-10-24-9-12-30(46-8)28(41)20-24/h9-12,14,20,22-23,25-26,29,31-32,34-35,41-42H,13,15-19,21H2,1-8H3,(H,44,45)/b14-10+/t22-,23+,25-,26-,29-,31+,32-,34-,35-,38+,39-,40-/m1/s1

> <INCHI_KEY>
ZVKVEBFQRKPFKG-SBKNYBNHSA-N

> <FORMULA>
C40H56O7

> <MOLECULAR_WEIGHT>
648.881

> <EXACT_MASS>
648.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.04348157174118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.810560727666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.822937070992623

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656131926139814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1748220896894113

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
183.11890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bR)-11-hydroxy-10-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.114  -9.899   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.344  -8.566   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.564   4.771   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.424  -8.566   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   40                                             
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   27   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   26   21   41                                             
CONECT   41   40                                                            
CONECT   42   18   12   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    6   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4R,4AS,6as,6BR,8ar,10S,11R,12ar,12BR,14BR)-11-hydroxy-10-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4-carboxylate	Generator

Chemical Formula

C₄₀H₅₆O₇

Average Mass

648.8810 Da

Monoisotopic Mass

648.40260 Da

IUPAC Name

(1S,2R,4R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bR)-11-hydroxy-10-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4-carboxylic acid

Traditional Name

(1S,2R,4R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bR)-11-hydroxy-10-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(=O)O[C@@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)C[C@H]([C@H]5CC[C@@]43C)C(O)=O)C2(C)C)C=C1O

InChI Identifier

InChI=1S/C40H56O7/c1-22-19-26(36(44)45)25-15-17-39(6)27(34(25)23(22)2)11-13-32-38(5)21-29(42)35(37(3,4)31(38)16-18-40(32,39)7)47-33(43)14-10-24-9-12-30(46-8)28(41)20-24/h9-12,14,20,22-23,25-26,29,31-32,34-35,41-42H,13,15-19,21H2,1-8H3,(H,44,45)/b14-10+/t22-,23+,25-,26-,29-,31+,32-,34-,35-,38+,39-,40-/m1/s1

InChI Key

ZVKVEBFQRKPFKG-SBKNYBNHSA-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
Diospyros dendo	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
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Methoxybenzene
Phenoxy compound
Phenol ether
Styrene
Anisole
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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	7.81	ChemAxon
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.12 m³·mol⁻¹	ChemAxon
Polarizability	75.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

163188667

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,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid (NP0215799)

MOL for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

3D MOL for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

3D SDF for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

3D-SDF for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

PDB for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

3D PDB for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

SMILES for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

INCHI for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

Structure for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)

3D Structure for NP0215799 ((1s,2r,4r,4as,6as,6br,8ar,10s,11r,12ar,12br,14br)-11-hydroxy-10-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-hexadecahydropicene-4-carboxylic acid)