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Showing NP-Card for Pleosmaranes D (NP0332227)

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Record Information
Version2.0
Created at2023-12-14 12:02:59 UTC
Updated at2024-09-03 04:18:28 UTC
NP-MRD IDNP0332227
Natural Product DOIhttps://doi.org/10.57994/1403
Secondary Accession NumbersNone
Natural Product Identification
Common NamePleosmaranes D
DescriptionPleosmaranes D belongs to the class of organic compounds known as 7-hydroxysteroids. These are steroids carrying a hydroxyl group at the 7-position of the steroid backbone. Based on a literature review very few articles have been published on Pleosmaranes D.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332227 (Pleosmaranes D)


  Mrv2104 12142312032D          

 23 25  0  0  1  0            999 V2000
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  7 10  1  6  0  0  0
  7 11  1  0  0  0  0
 11  3  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
Download

3D MOL for NP0332227 (Pleosmaranes D)

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3D SDF for NP0332227 (Pleosmaranes D)

  Mrv2104 12142312032D          

 23 25  0  0  1  0            999 V2000
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  7 10  1  6  0  0  0
  7 11  1  0  0  0  0
 11  3  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C2=C(CC[C@]1(C)C=C)C1=C(C=C2O)[C@@](C)(CO)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-5-19(2)10-8-14-13-7-6-9-20(3,12-21)15(13)11-16(22)17(14)18(19)23-4/h5,11,18,21-22H,1,6-10,12H2,2-4H3/t18-,19-,20+/m0/s1

> <INCHI_KEY>
CIHCHUBZRLJVAW-SLFFLAALSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64304057035908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7R,8R)-7-ethenyl-1-(hydroxymethyl)-8-methoxy-1,7-dimethyl-1,2,3,4,5,6,7,8-octahydrophenanthren-9-ol

> <JCHEM_LOGP>
4.176353757666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.0479085971887

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.469003483870127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7935314772763364

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
93.5832

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7R,8R)-7-ethenyl-1-(hydroxymethyl)-8-methoxy-1,7-dimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0332227 (Pleosmaranes D)
Download
PDB for NP0332227 (Pleosmaranes D)
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  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.406  -1.736   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   11                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    7    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15    4   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

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3D PDB for NP0332227 (Pleosmaranes D)
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SMILES for NP0332227 (Pleosmaranes D)
CO[C@H]1C2=C(CC[C@]1(C)C=C)C1=C(C=C2O)[C@@](C)(CO)CCC1
Download
INCHI for NP0332227 (Pleosmaranes D)
InChI=1S/C20H28O3/c1-5-19(2)10-8-14-13-7-6-9-20(3,12-21)15(13)11-16(22)17(14)18(19)23-4/h5,11,18,21-22H,1,6-10,12H2,2-4H3/t18-,19-,20+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H28O3
Average Mass316.4410 Da
Monoisotopic Mass316.20384 Da
IUPAC Name(1S,7R,8R)-7-ethenyl-1-(hydroxymethyl)-8-methoxy-1,7-dimethyl-1,2,3,4,5,6,7,8-octahydrophenanthren-9-ol
Traditional Name(1S,7R,8R)-7-ethenyl-1-(hydroxymethyl)-8-methoxy-1,7-dimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-ol
CAS Registry NumberNot Available
SMILES
CO[C@H]1C2=C(CC[C@]1(C)C=C)C1=C(C=C2O)[C@@](C)(CO)CCC1
InChI Identifier
InChI=1S/C20H28O3/c1-5-19(2)10-8-14-13-7-6-9-20(3,12-21)15(13)11-16(22)17(14)18(19)23-4/h5,11,18,21-22H,1,6-10,12H2,2-4H3/t18-,19-,20+/m0/s1
InChI KeyCIHCHUBZRLJVAW-SLFFLAALSA-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 7-hydroxysteroids. These are steroids carrying a hydroxyl group at the 7-position of the steroid backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassHydroxysteroids  
Direct Parent7-hydroxysteroids  
Alternative Parents
Substituents
  • 7-hydroxysteroid
    • 

  • Phenanthrol
    • 

  • Phenanthrene
    • 

  • Long chain fatty alcohol
    • 

  • Tetralin
    • 

  • Fatty alcohol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP4.18ChemAxon
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.58 m³·mol⁻¹ChemAxon
Polarizability36.64 ųChemAxon
Number of Rings3ChemAxon
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