NP-MRD: Showing NP-Card for 2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde (NP0277551)

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Record Information

Version

2.0

Created at

2022-09-09 02:14:55 UTC

Updated at

2022-09-09 02:14:55 UTC

NP-MRD ID

NP0277551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde

Description

Australinal C belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. 2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde is found in Hoya australis. Based on a literature review very few articles have been published on Australinal C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092204152D          

 30 33  0  0  1  0            999 V2000
    4.2761   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823    1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1731   -1.7404    0.0000 C   0  0  1  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  1  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
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 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 16 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  6  0  0  0
 13 30  1  0  0  0  0
 30  4  1  6  0  0  0
  7 30  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
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   -4.4011    2.0655    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474    2.7324    0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8271   -0.1719   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371   -1.6432   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546    0.3757   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2739    0.4255   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092204152D          

 30 33  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0277551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@@H](CC[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(2)21-11-13-26(5)15-16-28(7)23(25(21)26)9-10-24-27(6,17-18-30)22(20(3)4)12-14-29(24,28)8/h18,20-25H,1,9-17H2,2-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1

> <INCHI_KEY>
HBACEWXCTMBNAR-IHQDTXMZSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
51.961275389357056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5S,6S,7R,10R,11R,12R,15R)-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)-5-(propan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]acetaldehyde

> <JCHEM_LOGP>
7.363678313333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.209632693470184

> <JCHEM_PKA_STRONGEST_BASIC>
-6.957034077100164

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
127.45989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R,5S,6S,7R,10R,11R,12R,15R)-5-isopropyl-1,2,6,15-tetramethyl-12-(prop-1-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.982  -0.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.624  -0.764   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.316   0.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.311   0.464   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.780   1.909   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.362  -3.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.243  -5.363   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   30                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   16   11   29                                             
CONECT   29   28                                                            
CONECT   30   13    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O

Average Mass

412.7020 Da

Monoisotopic Mass

412.37052 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@@H](CC[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CC=O

InChI Identifier

InChI=1S/C29H48O/c1-19(2)21-11-13-26(5)15-16-28(7)23(25(21)26)9-10-24-27(6,17-18-30)22(20(3)4)12-14-29(24,28)8/h18,20-25H,1,9-17H2,2-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1

InChI Key

HBACEWXCTMBNAR-IHQDTXMZSA-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
Hoya australis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
Oxosteroid
16-oxosteroid
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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

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

101630932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde (NP0277551)

MOL for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

3D MOL for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

3D SDF for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

3D-SDF for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

PDB for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

3D PDB for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

SMILES for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

INCHI for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

Structure for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)

3D Structure for NP0277551 (2-[(3r,3ar,3br,5ar,6s,7s,9ar,9br,11ar)-7-isopropyl-6,9a,9b,11a-tetramethyl-3-(prop-1-en-2-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]acetaldehyde)