NP-MRD: Showing NP-Card for (4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid (NP0224403)

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Record Information

Version

2.0

Created at

2022-09-06 02:45:13 UTC

Updated at

2022-09-06 02:45:13 UTC

NP-MRD ID

NP0224403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(4AS,6bR,8aR,10R,12aR,12bR,14aS,14bS)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. (4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid is found in Tamarix nilotica. Based on a literature review very few articles have been published on (4aS,6bR,8aR,10R,12aR,12bR,14aS,14bS)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204452D          

 45 50  0  0  1  0            999 V2000
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  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
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  1  0  0  0
 13 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
  2 45  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
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   -7.2475   -0.6174   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7402    0.7827   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    1.7657   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    1.5636   -0.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3153    1.7028    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    0.7489    1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6429    1.1953    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.4285    0.7967 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7353    0.3153    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.5232    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.3036    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7097   -0.7849    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.7264    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
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 35 37  1  0
 37 38  1  0
 37 39  2  0
  6  7  1  1
  7  9  1  0
  7  8  2  0
 45  2  1  0
 39 32  1  0
 44  6  1  0
 13 12  1  0
 17 18  1  0
 42 22  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
  4 53  1  0
  5 54  1  0
  5 55  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  6
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  1
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 17 67  1  6
 16 65  1  0
 16 66  1  0
 15 63  1  0
 15 64  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 44 97  1  1
 45 98  1  0
 45 99  1  0
 30 83  1  0
 31 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 38 88  1  0
 39 89  1  0
  9 56  1  0
M  END


  Mrv1652309062204452D          

 45 50  0  0  1  0            999 V2000
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  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
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  1  0  0  0
 13 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-34(2)20-21-39(33(43)44)19-14-29-37(6)16-12-27-35(3,4)31(45-32(42)11-9-24-8-10-25(40)26(41)22-24)15-18-36(27,5)28(37)13-17-38(29,7)30(39)23-34/h8-11,14,22,27-28,30-31,40-41H,12-13,15-21,23H2,1-7H3,(H,43,44)/b11-9+/t27-,28+,30-,31+,36-,37+,38+,39+/m0/s1

> <INCHI_KEY>
FQQJILVEMCMTND-STJIZVOHSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.25675825435798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
9.021593508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208634835566695

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.743980939158203

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283760827585149

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
177.15399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.426  -2.516   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.656  -1.183   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      23.966  -2.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.736  -1.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.276  -1.183   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.046   0.151   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.586   0.151   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.356  -1.183   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.896  -1.183   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.586  -2.516   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      29.356  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      27.046  -2.516   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   45                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   44                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15   44                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40   26   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   22   17   43                                             
CONECT   43   42                                                            
CONECT   44   13    6   45                                                  
CONECT   45   44    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₉H₅₄O₆

Average Mass

618.8550 Da

Monoisotopic Mass

618.39204 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C39H54O6/c1-34(2)20-21-39(33(43)44)19-14-29-37(6)16-12-27-35(3,4)31(45-32(42)11-9-24-8-10-25(40)26(41)22-24)15-18-36(27,5)28(37)13-17-38(29,7)30(39)23-34/h8-11,14,22,27-28,30-31,40-41H,12-13,15-21,23H2,1-7H3,(H,43,44)/b11-9+/t27-,28+,30-,31+,36-,37+,38+,39+/m0/s1

InChI Key

FQQJILVEMCMTND-STJIZVOHSA-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
Tamarix nilotica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
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
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
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	9.02	ChemAxon
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.15 m³·mol⁻¹	ChemAxon
Polarizability	72.26 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	No	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

8659378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10483971

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid (NP0224403)

MOL for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0224403 ((4as,6br,8ar,10r,12ar,12br,14as,14bs)-10-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid)