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Showing NP-Card for Pleosmaranes R (NP0332221)

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Record Information
Version2.0
Created at2023-12-14 12:02:01 UTC
Updated at2024-09-03 04:18:27 UTC
NP-MRD IDNP0332221
Natural Product DOIhttps://doi.org/10.57994/1397
Secondary Accession NumbersNone
Natural Product Identification
Common NamePleosmaranes R
DescriptionPleosmaranes R belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on Pleosmaranes R.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332221 (Pleosmaranes R)


  Mrv2104 12142312022D          

 28 31  0  0  1  0            999 V2000
    5.2282    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.6483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4766    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    1.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8358    0.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5830    3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    5.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6643    2.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    2.1495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9195    2.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7006    1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    2.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18  6  1  0  0  0  0
 18 19  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8 27  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
Download

3D MOL for NP0332221 (Pleosmaranes R)

Download
3D SDF for NP0332221 (Pleosmaranes R)

  Mrv2104 12142312022D          

 28 31  0  0  1  0            999 V2000
    5.2282    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.6483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4766    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    1.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8358    0.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5830    3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    5.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6643    2.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    2.1495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9195    2.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7006    1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    2.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18  6  1  0  0  0  0
 18 19  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8 27  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0332221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H]3OC(=O)[C@@]1(CCCC2(C)C)[C@@]1(O)CC[C@](C)(C=C)C=C1[C@H]3OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-6-20(5)10-11-22(25)14(12-20)15(26-13(2)23)16-17-19(3,4)8-7-9-21(17,22)18(24)27-16/h6,12,15-17,25H,1,7-11H2,2-5H3/t15-,16-,17+,20+,21+,22-/m1/s1

> <INCHI_KEY>
XBSBUADKSSJSEN-GQLGQXKZSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20019779524888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9S,10S)-5-ethenyl-2-hydroxy-5,11,11-trimethyl-15-oxo-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadec-6-en-8-yl acetate

> <JCHEM_LOGP>
2.941627865000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48563986214401

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4611811242982102

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
100.1682

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9S,10S)-5-ethenyl-2-hydroxy-5,11,11-trimethyl-15-oxo-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadec-6-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332221 (Pleosmaranes R)
Download
PDB for NP0332221 (Pleosmaranes R)
HEADER    PROTEIN                                 14-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-DEC-23         0                                  
HETATM    1  C   UNK     0       9.759   2.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.385   2.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.096   3.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.490   1.661   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.961   1.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.038   2.712   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.427   1.298   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.644   4.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.916   5.484   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.822   6.729   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.196   8.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.665   8.299   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.103   9.382   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.400   5.760   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.240   4.748   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.045   4.012   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       3.583   4.080   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       2.484   2.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.308   3.209   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.007   2.407   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.425   1.418   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.073   1.776   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.512   3.252   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.547   4.370   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.534   5.468   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.852   5.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.173   4.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.150   4.200   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27   28                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14   19                                                       
CONECT   16   14   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16    6   19   21                                             
CONECT   19   18   15   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    8    3                                                       
CONECT   28    3                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

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3D PDB for NP0332221 (Pleosmaranes R)
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SMILES for NP0332221 (Pleosmaranes R)
[H][C@@]12[C@@H]3OC(=O)[C@@]1(CCCC2(C)C)[C@@]1(O)CC[C@](C)(C=C)C=C1[C@H]3OC(C)=O
Download
INCHI for NP0332221 (Pleosmaranes R)
InChI=1S/C22H30O5/c1-6-20(5)10-11-22(25)14(12-20)15(26-13(2)23)16-17-19(3,4)8-7-9-21(17,22)18(24)27-16/h6,12,15-17,25H,1,7-11H2,2-5H3/t15-,16-,17+,20+,21+,22-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H30O5
Average Mass374.4770 Da
Monoisotopic Mass374.20932 Da
IUPAC Name(1R,2R,5R,8R,9S,10S)-5-ethenyl-2-hydroxy-5,11,11-trimethyl-15-oxo-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadec-6-en-8-yl acetate
Traditional Name(1R,2R,5R,8R,9S,10S)-5-ethenyl-2-hydroxy-5,11,11-trimethyl-15-oxo-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadec-6-en-8-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@@]12[C@@H]3OC(=O)[C@@]1(CCCC2(C)C)[C@@]1(O)CC[C@](C)(C=C)C=C1[C@H]3OC(C)=O
InChI Identifier
InChI=1S/C22H30O5/c1-6-20(5)10-11-22(25)14(12-20)15(26-13(2)23)16-17-19(3,4)8-7-9-21(17,22)18(24)27-16/h6,12,15-17,25H,1,7-11H2,2-5H3/t15-,16-,17+,20+,21+,22-/m1/s1
InChI KeyXBSBUADKSSJSEN-GQLGQXKZSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene lactones  
Direct ParentTerpene lactones  
Alternative Parents
Substituents
  • Terpene lactone
    • 

  • Farsesane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Fatty alcohol ester
    • 

  • Caprolactone
    • 

  • Oxepane
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Gamma butyrolactone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.94ChemAxon
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity100.17 m³·mol⁻¹ChemAxon
Polarizability40.2 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References