Np mrd loader

Showing NP-Card for Oryzanol B (NP0046904)

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Record Information
Version2.0
Created at2022-03-17 20:31:27 UTC
Updated at2022-03-17 20:31:27 UTC
NP-MRD IDNP0046904
Secondary Accession NumbersNone
Natural Product Identification
Common NameOryzanol B
DescriptionOryzanol B, also known as gamma-oryzanol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Oryzanol B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046904 (Oryzanol B)


  Mrv1533007131513452D          

 52 57  0  0  1  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3121    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9364    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1561    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7485    1.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    3.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    1.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  3  2  0  0  0  0
 27 10  1  0  0  0  0
 27 26  1  0  0  0  0
 28  4  1  6  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 24  2  0  0  0  0
 30 14  1  0  0  0  0
 30 28  1  1  0  0  0
 31 15  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 18  1  0  0  0  0
 34 16  1  0  0  0  0
 35 19  1  0  0  0  0
 36 17  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  1  0  0  0
 38 22  1  0  0  0  0
 38 30  1  0  0  0  0
 38 34  1  0  0  0  0
 39  8  1  1  0  0  0
 39 20  1  0  0  0  0
 39 34  1  0  0  0  0
 40 21  1  0  0  0  0
 40 25  1  1  0  0  0
 40 33  1  0  0  0  0
 41 23  1  0  0  0  0
 41 25  1  1  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 31  1  0  0  0  0
 43 36  2  0  0  0  0
 44  9  1  0  0  0  0
 44 32  1  0  0  0  0
 35 45  1  1  0  0  0
 45 36  1  0  0  0  0
 46 13  1  0  0  0  0
 47 17  1  0  0  0  0
 28 48  1  1  0  0  0
 30 49  1  6  0  0  0
 33 50  1  6  0  0  0
 51 34  1  0  0  0  0
 35 52  1  6  0  0  0
M  END
Download

3D MOL for NP0046904 (Oryzanol B)

Download
3D SDF for NP0046904 (Oryzanol B)

  Mrv1533007131513452D          

 52 57  0  0  1  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3121    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9364    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1561    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7485    1.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    3.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    1.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  3  2  0  0  0  0
 27 10  1  0  0  0  0
 27 26  1  0  0  0  0
 28  4  1  6  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 24  2  0  0  0  0
 30 14  1  0  0  0  0
 30 28  1  1  0  0  0
 31 15  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 18  1  0  0  0  0
 34 16  1  0  0  0  0
 35 19  1  0  0  0  0
 36 17  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  1  0  0  0
 38 22  1  0  0  0  0
 38 30  1  0  0  0  0
 38 34  1  0  0  0  0
 39  8  1  1  0  0  0
 39 20  1  0  0  0  0
 39 34  1  0  0  0  0
 40 21  1  0  0  0  0
 40 25  1  1  0  0  0
 40 33  1  0  0  0  0
 41 23  1  0  0  0  0
 41 25  1  1  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 31  1  0  0  0  0
 43 36  2  0  0  0  0
 44  9  1  0  0  0  0
 44 32  1  0  0  0  0
 35 45  1  1  0  0  0
 45 36  1  0  0  0  0
 46 13  1  0  0  0  0
 47 17  1  0  0  0  0
 28 48  1  1  0  0  0
 30 49  1  6  0  0  0
 33 50  1  6  0  0  0
 51 34  1  0  0  0  0
 35 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CCC4([H])[C@]2(C)CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
ZIWPYEIAPMTNTE-WTHHACQLSA-N

> <FORMULA>
C41H60O4

> <MOLECULAR_WEIGHT>
616.927

> <EXACT_MASS>
616.449160412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.00414354788474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
10.465269276666668

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967411222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8888152455581215

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
183.52110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046904 (Oryzanol B)
Download
PDB for NP0046904 (Oryzanol B)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.736   5.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.017   1.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.619   0.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.042   5.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.533   4.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.558   5.257   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.541   3.444   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.573   2.902   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.049   4.350   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.081   3.808   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.088   2.631   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.025   3.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.597   3.537   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.501   5.164   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.612   1.183   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0      -6.010   6.070   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.064   1.996   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.493   6.546   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.115   3.824   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.548   3.893   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.039   1.361   0.000  0.00  0.00           H+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   44                                                            
CONECT   10   11   27                                                       
CONECT   11   10   28                                                       
CONECT   12   15   29                                                       
CONECT   13   17   29   46                                                  
CONECT   14   16   30                                                       
CONECT   15   12   31                                                       
CONECT   16   14   34                                                       
CONECT   17   13   36   47                                                  
CONECT   18   20   33                                                       
CONECT   19   21   35                                                       
CONECT   20   18   39                                                       
CONECT   21   19   40                                                       
CONECT   22   23   38                                                       
CONECT   23   22   41                                                       
CONECT   24   29   32                                                       
CONECT   25   40   41                                                       
CONECT   26    1    2   27                                                  
CONECT   27    3   10   26                                                  
CONECT   28    4   11   30   48                                             
CONECT   29   12   13   24                                                  
CONECT   30   14   28   38   49                                             
CONECT   31   15   32   42                                                  
CONECT   32   24   31   44                                                  
CONECT   33   18   37   40   50                                             
CONECT   34   16   38   39   51                                             
CONECT   35   19   37   45   52                                             
CONECT   36   17   43   45                                                  
CONECT   37    5    6   33   35                                             
CONECT   38    7   22   30   34                                             
CONECT   39    8   20   34   41                                             
CONECT   40   21   25   33   41                                             
CONECT   41   23   25   39   40                                             
CONECT   42   31                                                            
CONECT   43   36                                                            
CONECT   44    9   32                                                       
CONECT   45   35   36                                                       
CONECT   46   13                                                            
CONECT   47   17                                                            
CONECT   48   28                                                            
CONECT   49   30                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

Download
3D PDB for NP0046904 (Oryzanol B)
Download
SMILES for NP0046904 (Oryzanol B)
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CCC4([H])[C@]2(C)CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C
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INCHI for NP0046904 (Oryzanol B)
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1
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View in JSmol
Synonyms
ValueSource
gamma-OryzanolMeSH
Triacontane 3-(4-hydroxy-3-methoxyphenyl)-2-propenateMeSH
OryzanolMeSH
Chemical FormulaC41H60O4
Average Mass616.9270 Da
Monoisotopic Mass616.44916 Da
IUPAC Name(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CCC4([H])[C@]2(C)CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C
InChI Identifier
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1
InChI KeyZIWPYEIAPMTNTE-WTHHACQLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Oryza sativaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Methoxyphenol
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Methoxybenzene
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.09ALOGPS
logP10.47ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity183.52 m³·mol⁻¹ChemAxon
Polarizability76 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006413  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24868322  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available