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Showing NP-Card for Pleosmaranes Q (NP0332216)

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Record Information
Version2.0
Created at2023-12-14 12:01:17 UTC
Updated at2024-09-03 04:18:26 UTC
NP-MRD IDNP0332216
Natural Product DOIhttps://doi.org/10.57994/1392
Secondary Accession NumbersNone
Natural Product Identification
Common NamePleosmaranes Q
DescriptionPleosmaranes Q belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Pleosmaranes Q.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332216 (Pleosmaranes Q)


  Mrv2104 12142312012D          

 28 31  0  0  1  0            999 V2000
    6.9699    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    0.1579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9863    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5357   -0.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.3594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5088   -0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1175    1.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.3781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6825   -2.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -0.7248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0683    0.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -0.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3512    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    0.8112    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  6  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  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13  9  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 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  1  0  0  0
M  END
Download

3D MOL for NP0332216 (Pleosmaranes Q)

Download
3D SDF for NP0332216 (Pleosmaranes Q)

  Mrv2104 12142312012D          

 28 31  0  0  1  0            999 V2000
    6.9699    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    0.1579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9863    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5357   -0.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.3594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5088   -0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1175    1.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.3781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6825   -2.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -0.7248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0683    0.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -0.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3512    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    0.8112    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  6  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  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13  9  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 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  1  0  0  0
M  END
> <DATABASE_ID>
NP0332216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](OC(C)=O)[C@@H]3O[C@@H](O)[C@@]1(CCCC2(C)C)[C@@]1(O)CC[C@](C)(C=C)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-6-20(5)10-11-22(25)14(12-20)15-16(26-13(2)23)17-19(3,4)8-7-9-21(17,22)18(24)27-15/h6,12,15-18,24-25H,1,7-11H2,2-5H3/t15-,16+,17+,18-,20+,21+,22-/m1/s1

> <INCHI_KEY>
GGLLBYMSHPUJSC-KJHUPWGBSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.21160361018792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10S,15R)-5-ethenyl-2,15-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadec-6-en-9-yl acetate

> <JCHEM_LOGP>
2.6021726153333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.697949645389793

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.823840058103707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.415436179977227

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
101.2377

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9R,10S,15R)-5-ethenyl-2,15-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadec-6-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332216 (Pleosmaranes Q)
Download
PDB for NP0332216 (Pleosmaranes Q)
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      13.011   0.405   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.710  -0.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.345   0.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.308   1.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.803   1.103   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.337  -0.365   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.600  -1.717   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.375  -1.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.206  -2.538   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.550  -1.094   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.804   0.617   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.686   1.880   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.621  -2.572   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.007  -3.985   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.924  -5.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454  -5.047   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.311  -6.635   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.530  -1.353   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       3.861   0.034   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       5.551  -0.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.389   1.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.831   1.418   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.133   0.015   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.905  -1.350   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.594  -2.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.845  -2.889   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.879  -1.173   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.286   1.514   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   20                                             
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11                                                            
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18    6   11   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   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

Download
3D PDB for NP0332216 (Pleosmaranes Q)
Download
SMILES for NP0332216 (Pleosmaranes Q)
[H][C@@]12[C@@H](OC(C)=O)[C@@H]3O[C@@H](O)[C@@]1(CCCC2(C)C)[C@@]1(O)CC[C@](C)(C=C)C=C31
Download
INCHI for NP0332216 (Pleosmaranes Q)
InChI=1S/C22H32O5/c1-6-20(5)10-11-22(25)14(12-20)15-16(26-13(2)23)17-19(3,4)8-7-9-21(17,22)18(24)27-15/h6,12,15-18,24-25H,1,7-11H2,2-5H3/t15-,16+,17+,18-,20+,21+,22-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H32O5
Average Mass376.4930 Da
Monoisotopic Mass376.22497 Da
IUPAC Name(1R,2R,5R,8R,9R,10S,15R)-5-ethenyl-2,15-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadec-6-en-9-yl acetate
Traditional Name(1R,2R,5R,8R,9R,10S,15R)-5-ethenyl-2,15-dihydroxy-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadec-6-en-9-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@@]12[C@@H](OC(C)=O)[C@@H]3O[C@@H](O)[C@@]1(CCCC2(C)C)[C@@]1(O)CC[C@](C)(C=C)C=C31
InChI Identifier
InChI=1S/C22H32O5/c1-6-20(5)10-11-22(25)14(12-20)15-16(26-13(2)23)17-19(3,4)8-7-9-21(17,22)18(24)27-15/h6,12,15-18,24-25H,1,7-11H2,2-5H3/t15-,16+,17+,18-,20+,21+,22-/m1/s1
InChI KeyGGLLBYMSHPUJSC-KJHUPWGBSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Fatty alcohol ester
    • 

  • Secoiridoid-skeleton
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • 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
logP2.6ChemAxon
pKa (Strongest Acidic)11.82ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.24 m³·mol⁻¹ChemAxon
Polarizability41.21 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 ReferencesNot Available