NP-MRD: Showing NP-Card for 14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde (NP0189580)

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Record Information

Version

2.0

Created at

2022-09-04 06:04:57 UTC

Updated at

2022-09-04 06:04:57 UTC

NP-MRD ID

NP0189580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde

Description

14,28-Dihydroxy-6,6,10,21,21-pentamethyl-13,27-dioxo-14,28-bis(propan-2-yl)heptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]Octacosa-11,17(26)-diene-25-carbaldehyde belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde is found in Broussonetia papyrifera. Based on a literature review very few articles have been published on 14,28-dihydroxy-6,6,10,21,21-pentamethyl-13,27-dioxo-14,28-bis(propan-2-yl)heptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]Octacosa-11,17(26)-diene-25-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208042D          

 45 51  0  0  0  0            999 V2000
    9.2759    3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0333    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    2.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385    1.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    3.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    2.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7865    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583    0.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5172    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    1.9028    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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  9 20  1  0  0  0  0
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  4 23  1  0  0  0  0
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 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
  8 45  1  0  0  0  0
 24 45  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
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 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  2  0
  6  4  1  0
 20  9  1  0
 10 23  1  0
 20 13  1  0
 45 24  1  0
 45 33  1  0
 42 34  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  5 53  1  0
 23 73  1  6
 24 74  1  1
 26 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 32 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  6
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
  8 54  1  1
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  1
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 21 72  1  0
M  END


  Mrv1652309042208042D          

 45 51  0  0  0  0            999 V2000
    9.2759    3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0333    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    2.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385    1.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    3.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    2.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7865    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583    0.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    3.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940    3.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    1.9028    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 16  1  0  0  0  0
 14 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
  9 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
  8 45  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1(O)C2C3C(O)(C(C)C)C(=O)C=C4C5(C)CCCC(C)(C)C5CCC34C(C1=O)C1=C2CCC2C(C)(C)CCCC12C=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O5/c1-22(2)39(44)28(42)20-27-36(9)17-10-15-34(5,6)25(36)14-19-38(27)31-29-24(30(32(38)39)40(45,23(3)4)33(31)43)12-13-26-35(7,8)16-11-18-37(26,29)21-41/h20-23,25-26,30-32,44-45H,10-19H2,1-9H3

> <INCHI_KEY>
XSZOQTGAISOONK-UHFFFAOYSA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.899

> <EXACT_MASS>
618.428424968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.91939309786864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,28-dihydroxy-6,6,10,21,21-pentamethyl-13,27-dioxo-14,28-bis(propan-2-yl)heptacyclo[14.10.2.0^{2,11}.0^{2,15}.0^{5,10}.0^{17,26}.0^{20,25}]octacosa-11,17(26)-diene-25-carbaldehyde

> <JCHEM_LOGP>
7.052061346666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.880449346175489

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.976530709412513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.832481347389444

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
178.0689

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0^{2,11}.0^{2,15}.0^{5,10}.0^{17,26}.0^{20,25}]octacosa-11,17(26)-diene-25-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      17.315   6.423   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.775   6.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.015   7.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.996   5.105   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.460   4.629   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.665   3.551   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.312   2.991   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.246   2.557   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.637   3.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.588   5.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.897   6.101   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.254   5.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.303   3.834   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.661   3.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.185   2.888   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.141   4.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.710   1.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.401   0.756   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.044   1.483   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.995   3.022   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.686   2.210   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.735   0.671   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.714   6.293   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.192   5.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.416   6.675   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.883   7.146   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.258   8.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.852   8.835   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.505   9.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.882   6.836   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.081   8.151   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.314   5.379   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.128   3.998   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.679   3.256   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.602   4.794   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.246   3.818   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.042   2.857   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.273   1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.706   0.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.904  -0.542   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.862  -0.246   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.910   1.733   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.299   0.984   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.491   1.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.807   3.552   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   23                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   45                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    9   13   21                                             
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   10    4   24                                                  
CONECT   24   23   25   45                                                  
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35   36   42                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   34   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   33    8   24                                             
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₅

Average Mass

618.8990 Da

Monoisotopic Mass

618.42842 Da

IUPAC Name

14,28-dihydroxy-6,6,10,21,21-pentamethyl-13,27-dioxo-14,28-bis(propan-2-yl)heptacyclo[14.10.2.0^{2,11}.0^{2,15}.0^{5,10}.0^{17,26}.0^{20,25}]octacosa-11,17(26)-diene-25-carbaldehyde

Traditional Name

14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0^{2,11}.0^{2,15}.0^{5,10}.0^{17,26}.0^{20,25}]octacosa-11,17(26)-diene-25-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)C1(O)C2C3C(O)(C(C)C)C(=O)C=C4C5(C)CCCC(C)(C)C5CCC34C(C1=O)C1=C2CCC2C(C)(C)CCCC12C=O

InChI Identifier

InChI=1S/C40H58O5/c1-22(2)39(44)28(42)20-27-36(9)17-10-15-34(5,6)25(36)14-19-38(27)31-29-24(30(32(38)39)40(45,23(3)4)33(31)43)12-13-26-35(7,8)16-11-18-37(26,29)21-41/h20-23,25-26,30-32,44-45H,10-19H2,1-9H3

InChI Key

XSZOQTGAISOONK-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
Broussonetia papyrifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclohexenone
Acyloin
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.05	ChemAxon
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	178.07 m³·mol⁻¹	ChemAxon
Polarizability	70.92 Å³	ChemAxon
Number of Rings	7	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

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

163195016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde (NP0189580)

MOL for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

3D MOL for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

3D SDF for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

3D-SDF for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

PDB for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

3D PDB for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

SMILES for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

INCHI for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

Structure for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)

3D Structure for NP0189580 (14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21-pentamethyl-13,27-dioxoheptacyclo[14.10.2.0²,¹¹.0²,¹⁵.0⁵,¹⁰.0¹⁷,²⁶.0²⁰,²⁵]octacosa-11,17(26)-diene-25-carbaldehyde)