NP-MRD: Showing NP-Card for (1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one (NP0216781)

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Record Information

Version

2.0

Created at

2022-09-05 16:52:52 UTC

Updated at

2022-09-05 16:52:52 UTC

NP-MRD ID

NP0216781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one

Description

Vellozone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Vellozone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218522D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309052218522D          

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   -0.4788    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9763    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  1  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h20,22-25,33H,3,10-19H2,1-2,4-9H3/t22-,23+,24+,25-,28+,29-,30-,31-/m1/s1

> <INCHI_KEY>
YRHMEESSJBQXOF-ISNUIVIGSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.755

> <EXACT_MASS>
456.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.13997798741898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,10R,11R,14S,15R)-14-[(2R)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_LOGP>
7.749183074333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.962170441609135

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38905210104812393

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
138.2972

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,10R,11R,14S,15R)-14-[(2R)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.054  -0.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.529   0.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.164  -2.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.997  -2.728   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.435  -4.618   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.051   1.612   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.894   2.828   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.577   1.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   29                                             
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19   26                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   16   11   30                                             
CONECT   30   29                                                            
CONECT   31    2   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₂

Average Mass

456.7550 Da

Monoisotopic Mass

456.39673 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C31H52O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h20,22-25,33H,3,10-19H2,1-2,4-9H3/t22-,23+,24+,25-,28+,29-,30-,31-/m1/s1

InChI Key

YRHMEESSJBQXOF-ISNUIVIGSA-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

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
20-hydroxysteroid
3-oxosteroid
14-alpha-methylsteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

102116875

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one (NP0216781)

MOL for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

3D MOL for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

3D SDF for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

3D-SDF for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

PDB for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

3D PDB for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

SMILES for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

INCHI for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

Structure for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)

3D Structure for NP0216781 ((1s,3ar,3br,5ar,9ar,9br,11ar)-1-[(2r)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one)