NP-MRD: Showing NP-Card for (1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one (NP0256131)

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Record Information

Version

2.0

Created at

2022-09-07 20:51:27 UTC

Updated at

2022-09-07 20:51:27 UTC

NP-MRD ID

NP0256131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one

Description

(1S,6R,9S,10R,12R,15S,18R,19S,26S,28S,31R)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]Tetratriaconta-3(24),4,20,22,33-pentaen-13-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one is found in Monteverdia ilicifolia. Based on a literature review very few articles have been published on (1S,6R,9S,10R,12R,15S,18R,19S,26S,28S,31R)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]Tetratriaconta-3(24),4,20,22,33-pentaen-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222512D          

 46 53  0  0  1  0            999 V2000
   -2.2988   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9713   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.0632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2117   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1688   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6819   -1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
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 17 22  1  0  0  0  0
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 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  6  0  0  0
 18 46  1  0  0  0  0
  9 46  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
    8.9694   -1.3724   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455   -2.0660   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7410   -3.1121   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8930    0.5946    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    0.7951    1.9910 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1936    2.1622    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2939    2.8835   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    3.3037   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    3.0743    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 40  1  0
 40 41  1  1
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 42 43  1  0
 43 44  1  0
 44 45  1  1
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 24 21  1  0
 21 22  2  0
 22 23  1  0
 22 17  1  0
 17 18  2  0
 18 46  1  0
  9 46  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 14 16  1  6
 18 19  1  0
 19 20  2  0
 20 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 40 39  1  0
 39 37  1  0
 37 38  2  0
 37 35  1  0
 31 33  1  0
 31 44  1  0
 27 26  1  0
 20 21  1  0
 16 17  1  0
 14  9  1  0
  7  9  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 35 89  1  6
 34 87  1  0
 34 88  1  0
 33 86  1  1
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
 26 75  1  6
 25 74  1  0
 24 73  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
  4 52  1  1
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  1
  8 58  1  0
  8 59  1  0
  8 60  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
 19 69  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 39 93  1  0
 39 94  1  0
M  END


  Mrv1652309072222512D          

 46 53  0  0  1  0            999 V2000
   -2.2988   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9713   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.0632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2117   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1688   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    0.3155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3879   -0.3048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8441   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.6264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2716   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.7873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0808   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -1.7292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1553   -2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430   -1.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -0.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9031    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.1547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4756    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  6  0  0  0
 18 46  1  0  0  0  0
  9 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@@H]4C=CC5=C(C)C6=C(O[C@]78CC=C(C)[C@]7(C[C@H](CC[C@H]8C)C(C)=C)O6)C=C5[C@]4(C)CC[C@@]23C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)46-37-29(6)31-13-14-35-39(8,32(31)22-34(37)45-42)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3/t26-,27-,30+,35-,36-,38+,39+,40-,41+,42+,43+/m1/s1

> <INCHI_KEY>
LKMJXPLHBAYNQG-MTCQSBQJSA-N

> <FORMULA>
C43H58O3

> <MOLECULAR_WEIGHT>
622.934

> <EXACT_MASS>
622.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.59554677112908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6R,9S,10R,12R,15S,18R,19S,26S,28S,31R)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3(24),4,20,22,33-pentaen-13-one

> <JCHEM_LOGP>
10.365360281666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661528078203695

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
189.06020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,9S,10R,12R,15S,18R,19S,26S,28S,31R)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3(24),4,20,22,33-pentaen-13-one

> <JCHEM_VEBER_RULE>
1

$$$$

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      -4.291  -0.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.923   0.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.851   1.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.627  -0.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.813  -2.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.734  -3.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.798  -3.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.605  -4.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.629  -1.985   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.395  -2.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.863  -2.018   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.406  -0.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.328   0.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.134  -0.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.315  -0.004   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.149   0.632   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.659   0.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.155  -1.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.665  -1.427   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.680  -0.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.185   1.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.675   1.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.179   2.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.200   2.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.711   2.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.206   0.589   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.191  -0.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.176  -1.727   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.686  -2.027   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.196  -2.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.212  -1.169   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.707  -2.628   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.722  -1.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.217  -2.928   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.728  -3.228   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.223  -4.686   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.743  -2.070   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.254  -2.370   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.248  -0.612   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.737  -0.312   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.753   0.846   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.242   1.147   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.732   1.447   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.716   0.289   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.221   1.747   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.139  -2.285   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9   15   16                                             
CONECT   15   14    4                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   20   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   44                                             
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   26   31   45                                             
CONECT   45   44                                                            
CONECT   46   18    9                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₈O₃

Average Mass

622.9340 Da

Monoisotopic Mass

622.43860 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@@H]4C=CC5=C(C)C6=C(O[C@]78CC=C(C)[C@]7(C[C@H](CC[C@H]8C)C(C)=C)O6)C=C5[C@]4(C)CC[C@@]23C)CC1=O

InChI Identifier

InChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)46-37-29(6)31-13-14-35-39(8,32(31)22-34(37)45-42)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3/t26-,27-,30+,35-,36-,38+,39+,40-,41+,42+,43+/m1/s1

InChI Key

LKMJXPLHBAYNQG-MTCQSBQJSA-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
Monteverdia ilicifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Phenanthrene
Naphthalene
Alkyl aryl ether
Para-dioxin
Benzenoid
Ketone
Cyclic ketone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

162961847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one (NP0256131)

MOL for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

3D MOL for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

3D SDF for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

3D-SDF for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

PDB for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

3D PDB for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

SMILES for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

INCHI for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

Structure for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)

3D Structure for NP0256131 ((1s,6r,9s,10r,12r,15s,18r,19s,26s,28s,31r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaen-13-one)