NP-MRD: Showing NP-Card for 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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0220692)

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Record Information

Version

2.0

Created at

2022-09-05 22:04:39 UTC

Updated at

2022-09-05 22:04:39 UTC

NP-MRD ID

NP0220692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Krameria bicolor. 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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231522052D          

 44 49  0  0  0  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  0  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  0  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  0  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
    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  0  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  0  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  0  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
    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
   -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
  6  5  1  4  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
 10 11  1  0  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  0  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  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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


  Mrv1533004231522052D          

 44 49  0  0  0  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  0  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  0  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  0  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
    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  0  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  0  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  0  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
    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
   -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
  6  5  1  4  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
 10 11  1  0  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  0  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  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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>
NP0220692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(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

> <INCHI_KEY>
FODTZLFLDFKIQH-UHFFFAOYSA-N

> <FORMULA>
C40H58O4

> <MOLECULAR_WEIGHT>
602.9

> <EXACT_MASS>
602.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.11088976754604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
10.12031651

> <ALOGPS_LOGS>
-7.65

> <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

> <ALOGPS_SOLUBILITY>
1.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         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      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.741   0.499   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.580   3.352   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.106   3.142   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.051   4.357   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.471   5.784   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.577   4.147   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   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   29                                             
CONECT   15   14   16                                                       
CONECT   16   15   14   17   26                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   16   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   30                                                  
CONECT   30   29   11   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   21   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   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
7,7,12,16-Tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator
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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator
g-Oryzanol	Generator
Γ-oryzanol	Generator
Triacontane 3-(4-hydroxy-3-methoxyphenyl)-2-propenate	MeSH
Oryzanol	MeSH

Chemical Formula

C₄₀H₅₈O₄

Average Mass

602.9000 Da

Monoisotopic Mass

602.43351 Da

IUPAC Name

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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(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

InChI Key

FODTZLFLDFKIQH-UHFFFAOYSA-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
Krameria bicolor	LOTUS Database	35616633

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
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Steroid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Styrene
Anisole
Phenol ether
Methoxybenzene
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.54	ALOGPS
logP	10.12	ChemAxon
logS	-7.6	ALOGPS
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	74.11 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

89468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0220692)

MOL for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0220692 (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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)