NP-MRD: Showing NP-Card for (3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate (NP0226083)

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Record Information

Version

1.0

Created at

2022-09-06 05:00:38 UTC

Updated at

2022-09-06 05:00:39 UTC

NP-MRD ID

NP0226083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate

Description

3Beta-(Propanoyloxy)stigmasta-5,22-diene-29-ol triacontanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate is found in Triumfetta cordifolia. Based on a literature review very few articles have been published on 3beta-(Propanoyloxy)stigmasta-5,22-diene-29-ol triacontanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207002D          

 66 69  0  0  1  0            999 V2000
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M  END


  Mrv1652309062207002D          

 66 69  0  0  1  0            999 V2000
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 64 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C62H110O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-60(64)65-48-45-52(50(3)4)38-37-51(5)56-41-42-57-55-40-39-53-49-54(66-59(63)9-2)43-46-61(53,6)58(55)44-47-62(56,57)7/h37-39,50-52,54-58H,8-36,40-49H2,1-7H3/b38-37+/t51-,52+,54+,55+,56-,57+,58+,61+,62-/m1/s1

> <INCHI_KEY>
QPXPPJZCKAUGGS-IZLLFOEPSA-N

> <FORMULA>
C62H110O4

> <MOLECULAR_WEIGHT>
919.558

> <EXACT_MASS>
918.840412022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
123.98341711308012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4E,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-3-(propan-2-yl)hept-4-en-1-yl triacontanoate

> <JCHEM_LOGP>
20.332552988333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.734916813305648

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
284.59520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4E,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-3-isopropylhept-4-en-1-yl triacontanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      16.084 -47.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.458 -48.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.747 -47.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.122 -48.069   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.410 -47.226   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.785 -47.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.073 -47.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.448 -47.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.737 -46.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.111 -47.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.400 -46.779   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.774 -47.474   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.063 -46.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.438 -47.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.726 -46.482   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.101 -47.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.389 -46.333   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.764 -47.027   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.053 -46.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.427 -46.878   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.716 -46.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.090 -46.730   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.379 -45.886   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.754 -46.581   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      48.042 -45.738   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      49.417 -46.432   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.705 -45.589   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.080 -46.283   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      53.369 -45.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      54.743 -46.134   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      54.829 -47.672   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      56.032 -45.291   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      57.406 -45.986   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      58.695 -45.142   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      60.070 -45.837   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      61.358 -44.994   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      62.733 -45.688   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      64.021 -44.845   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      65.396 -45.539   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      63.936 -43.307   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.641 -42.473   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      63.035 -40.984   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      64.572 -40.898   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      65.537 -39.698   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      64.980 -38.262   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      65.945 -37.062   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      67.467 -37.298   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      68.432 -36.098   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      69.954 -36.333   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      70.919 -35.133   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      70.362 -33.697   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      68.840 -33.462   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      71.327 -32.497   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      70.770 -31.061   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      70.511 -37.769   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      69.546 -38.969   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      68.024 -38.734   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      68.581 -40.169   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      67.059 -39.934   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      67.616 -41.369   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      66.651 -42.570   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      65.129 -42.334   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      65.533 -43.820   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      60.155 -47.374   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      61.530 -48.069   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      58.867 -48.218   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   64                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   62                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   62                                                  
CONECT   44   43   45   59                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   49   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   47   58   59                                             
CONECT   58   57                                                            
CONECT   59   57   44   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   43   40   63                                             
CONECT   63   62                                                            
CONECT   64   35   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

View in JSmol

Synonyms

Value	Source
3b-(Propanoyloxy)stigmasta-5,22-diene-29-ol triacontanoate	Generator
3b-(Propanoyloxy)stigmasta-5,22-diene-29-ol triacontanoic acid	Generator
3beta-(Propanoyloxy)stigmasta-5,22-diene-29-ol triacontanoic acid	Generator
3Β-(propanoyloxy)stigmasta-5,22-diene-29-ol triacontanoate	Generator
3Β-(propanoyloxy)stigmasta-5,22-diene-29-ol triacontanoic acid	Generator

Chemical Formula

C₆₂H₁₁₀O₄

Average Mass

919.5580 Da

Monoisotopic Mass

918.84041 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC)C(C)C

InChI Identifier

InChI=1S/C62H110O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-60(64)65-48-45-52(50(3)4)38-37-51(5)56-41-42-57-55-40-39-53-49-54(66-59(63)9-2)43-46-61(53,6)58(55)44-47-62(56,57)7/h37-39,50-52,54-58H,8-36,40-49H2,1-7H3/b38-37+/t51-,52+,54+,55+,56-,57+,58+,61+,62-/m1/s1

InChI Key

QPXPPJZCKAUGGS-IZLLFOEPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Triumfetta cordifolia	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

C24-propyl-sterol-skeleton
Triterpenoid
Wax monoester skeleton
Wax ester
Steroid ester
Steroid
Delta-5-steroid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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

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

28286767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102481538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate (NP0226083)

MOL for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

3D MOL for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

3D SDF for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

3D-SDF for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

PDB for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

3D PDB for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

SMILES for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

INCHI for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

Structure for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)

3D Structure for NP0226083 ((3s,4e,6r)-6-[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-7-(propanoyloxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-3-isopropylhept-4-en-1-yl triacontanoate)