NP-MRD: Showing NP-Card for (3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0255925)

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Record Information

Version

2.0

Created at

2022-09-07 20:35:32 UTC

Updated at

2022-09-07 20:35:32 UTC

NP-MRD ID

NP0255925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

Cycloartenol ferulate, also known as FRACYE, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate was first documented in 2013 (PMID: 23871029). Based on a literature review very few articles have been published on Cycloartenol ferulate (PMID: 27979152).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222352D          

 44 49  0  0  1  0            999 V2000
   -5.3195   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -1.9867    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  1  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   12.2439    0.3169    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.0721    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3493   -0.2152   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0576    0.0115    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9818   -0.1433   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995    0.0663   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    0.4226    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    0.6205    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.9569    2.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.4603    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0961    0.1945    0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5128    1.3550   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9093    0.0747    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3778    0.0301    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0748    1.1905    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8283    1.0869   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9780   -0.2377   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5242    2.2773   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -1.1937    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -1.8304    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.6568    0.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9694    0.0814    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.9471   -0.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5792   -2.1203   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -1.9052    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 65  1  1
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  6
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  1
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 22 66  1  6
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 41100  1  0
 42101  1  0
 44102  1  0
M  END


  Mrv1652309072222352D          

 44 49  0  0  1  0            999 V2000
   -5.3195   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -1.9867    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  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
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2CC[C@]34CC33CC[C@]5(C)C(CC[C@@]5(C)[C@@H]3CC[C@H]4C2(C)C)C(C)CCC=C(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29?,32-,33-,34-,37+,38-,39+,40?/m0/s1

> <INCHI_KEY>
FODTZLFLDFKIQH-VVRSCMOVSA-N

> <FORMULA>
C40H58O4

> <MOLECULAR_WEIGHT>
602.9

> <EXACT_MASS>
602.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.70692353654704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,8R,11S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
10.12031651

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967411257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815245557855

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
180.04500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,8R,11S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.930  -1.083   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.414  -0.812   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.421  -1.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.905  -1.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.912  -2.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.396  -2.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.105  -4.708   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.741   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.580   3.352   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.106   3.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.051   4.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.471   5.784   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.577   4.147   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.436  -4.344   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.952  -4.615   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.944  -3.437   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.460  -3.709   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   37                                             
CONECT   15   14   16                                                       
CONECT   16   15   14   17   34                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   32                                             
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   19   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   16   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   14   38                                                  
CONECT   38   37   11   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    5   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
Cycloartenol ferulic acid	Generator
Cycloartenol ferulic acid ester	MeSH
Ferulic acid cycloartenol ester	MeSH
FRACYE	MeSH

Chemical Formula

C₄₀H₅₈O₄

Average Mass

602.9000 Da

Monoisotopic Mass

602.43351 Da

IUPAC Name

(3R,6S,8R,11S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(3R,6S,8R,11S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2CC[C@]34CC33CC[C@]5(C)C(CC[C@@]5(C)[C@@H]3CC[C@H]4C2(C)C)C(C)CCC=C(C)C)=CC=C1O

InChI Identifier

InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29?,32-,33-,34-,37+,38-,39+,40?/m0/s1

InChI Key

FODTZLFLDFKIQH-VVRSCMOVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Steroid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	10.12	ChemAxon
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.04 m³·mol⁻¹	ChemAxon
Polarizability	73.71 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

134695320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sabir A, Rafi M, Darusman LK: Discrimination of red and white rice bran from Indonesia using HPLC fingerprint analysis combined with chemometrics. Food Chem. 2017 Apr 15;221:1717-1722. doi: 10.1016/j.foodchem.2016.10.114. Epub 2016 Oct 24. [PubMed:27979152 ]
Pereira-Caro G, Watanabe S, Crozier A, Fujimura T, Yokota T, Ashihara H: Phytochemical profile of a Japanese black-purple rice. Food Chem. 2013 Dec 1;141(3):2821-7. doi: 10.1016/j.foodchem.2013.05.100. Epub 2013 May 31. [PubMed:23871029 ]
LOTUS database [Link]

Showing NP-Card for (3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0255925)

MOL for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0255925 ((3r,6s,8r,11s,12s,16r)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)