NP-MRD: Showing NP-Card for (3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate (NP0189235)

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Record Information

Version

2.0

Created at

2022-09-04 05:41:12 UTC

Updated at

2022-09-04 05:41:12 UTC

NP-MRD ID

NP0189235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate

Description

Argentinic acid B methyl ester belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate is found in Aglaia argentea. Based on a literature review very few articles have been published on argentinic acid B methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207412D          

 43 46  0  0  1  0            999 V2000
   -1.4949   -4.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -3.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -2.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2075   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2203   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2089    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    2.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9889    2.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6435   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9440   -1.8107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7452   -1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5127   -1.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0183   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  2  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  1  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
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 35 37  1  0  0  0  0
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 30 38  1  0  0  0  0
 29 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
  7 43  1  0  0  0  0
 24 43  1  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
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   -3.2163   -5.3057   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -5.3297   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -4.4815    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -3.3544    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -2.0793    0.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7770   -2.3577   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -1.2762    0.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6115   -0.9929    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43101  1  1
 42 99  1  0
 42100  1  0
 41 97  1  0
 41 98  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 29 80  1  6
 28 78  1  0
 28 79  1  0
 27 77  1  0
 30 81  1  6
 31 82  1  0
 31 83  1  0
 33 84  1  6
 38 92  1  0
 38 93  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
M  END


  Mrv1652309042207412D          

 43 46  0  0  1  0            999 V2000
   -1.4949   -4.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -3.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -2.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2075   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2203   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2089    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    2.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9889    2.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6435   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9440   -1.8107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7452   -1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472   -2.9453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8439   -3.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483   -4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -5.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0183   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  2  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 30 38  1  0  0  0  0
 29 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  0  0  0
  7 43  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](OC(=O)[C@H](O)C(C)C)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](CC=C21)[C@H]1CO[C@@H](C1)C=C(C)C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O7/c1-21(2)17-24-18-23(20-42-24)25-11-12-26-34(25,7)15-13-27-35(8,16-14-30(37)41-10)28(33(5,6)40)19-29(36(26,27)9)43-32(39)31(38)22(3)4/h12,17,22-25,27-29,31,38,40H,11,13-16,18-20H2,1-10H3/t23-,24-,25+,27-,28+,29-,31-,34+,35-,36+/m1/s1

> <INCHI_KEY>
ZFPFCAIEEFUEBC-IWTFMQRHSA-N

> <FORMULA>
C36H58O7

> <MOLECULAR_WEIGHT>
602.853

> <EXACT_MASS>
602.418254208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.05317572391189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-9-yl (2R)-2-hydroxy-3-methylbutanoate

> <JCHEM_LOGP>
5.443373575999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.047974090417078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48798789199272

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7783415278687604

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
169.13330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-9-yl (2R)-2-hydroxy-3-methylbutanoate

> <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      -2.790  -7.660   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.360  -7.089   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.140  -5.565   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.351  -4.612   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.289  -4.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.509  -3.469   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.939  -2.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.254  -4.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.128  -1.588   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.411  -1.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.950  -1.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.459  -0.097   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.363  -3.175   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.856  -0.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.395  -0.183   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.123   1.174   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.312   2.483   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.773   2.435   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.040   3.840   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.579   3.888   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.229   5.149   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.689   5.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.957   6.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.207  -1.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.935  -0.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.746  -1.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.740  -0.268   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.166  -0.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.053  -2.386   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.229  -3.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.724  -3.013   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.536  -4.322   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.541  -5.498   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.909  -6.994   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.797  -8.059   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.164  -9.555   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.318  -7.629   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.116  -4.916   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.557  -2.753   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.501  -3.970   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.829  -4.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.290  -4.158   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.479  -2.849   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   43                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   15   25   26   43                                             
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   30                                                       
CONECT   39   29   26   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    7   24                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₇

Average Mass

602.8530 Da

Monoisotopic Mass

602.41825 Da

IUPAC Name

(3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-9-yl (2R)-2-hydroxy-3-methylbutanoate

Traditional Name

(3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-9-yl (2R)-2-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](OC(=O)[C@H](O)C(C)C)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](CC=C21)[C@H]1CO[C@@H](C1)C=C(C)C)C(C)(C)O

InChI Identifier

InChI=1S/C36H58O7/c1-21(2)17-24-18-23(20-42-24)25-11-12-26-34(25,7)15-13-27-35(8,16-14-30(37)41-10)28(33(5,6)40)19-29(36(26,27)9)43-32(39)31(38)22(3)4/h12,17,22-25,27-29,31,38,40H,11,13-16,18-20H2,1-10H3/t23-,24-,25+,27-,28+,29-,31-,34+,35-,36+/m1/s1

InChI Key

ZFPFCAIEEFUEBC-IWTFMQRHSA-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
Aglaia argentea	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
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxolane
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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
logP	5.44	ChemAxon
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.13 m³·mol⁻¹	ChemAxon
Polarizability	70.05 Å³	ChemAxon
Number of Rings	4	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

10194062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21581059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate (NP0189235)

MOL for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

3D MOL for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

3D SDF for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

3D-SDF for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

PDB for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

3D PDB for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

SMILES for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

INCHI for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

Structure for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)

3D Structure for NP0189235 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r)-2-hydroxy-3-methylbutanoate)