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Showing NP-Card for Pleosmaranes H (NP0332217)

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Record Information
Version1.0
Created at2023-12-14 12:01:29 UTC
Updated at2024-04-19 09:27:51 UTC
NP-MRD IDNP0332217
Secondary Accession NumbersNone
Natural Product Identification
Common NamePleosmaranes H
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332217 (Pleosmaranes H)


  Mrv2104 12142312012D          

 22 24  0  0  1  0            999 V2000
    5.4217    0.6606    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
    4.0145    0.4125    0.0000 C   0  0  1  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
    2.7770   -0.3020    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    1.1270    0.0000 C   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    2.5559    0.0000 O   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
   -1.1261    1.1768    0.0000 O   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
    3.6020    1.1270    0.0000 C   0  0  0  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
    4.6465   -0.1178    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
  3 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  6  0  0  0
M  END
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3D MOL for NP0332217 (Pleosmaranes H)

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3D SDF for NP0332217 (Pleosmaranes H)

  Mrv2104 12142312012D          

 22 24  0  0  1  0            999 V2000
    5.4217    0.6606    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
    4.0145    0.4125    0.0000 C   0  0  1  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
    2.7770   -0.3020    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    1.1270    0.0000 C   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    2.5559    0.0000 O   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
   -1.1261    1.1768    0.0000 O   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
    3.6020    1.1270    0.0000 C   0  0  0  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
    4.6465   -0.1178    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
  3 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0332217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CO)CCCC2=C1C=C(O)C1=C2CC[C@](C)(C=C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-4-18(2)9-7-13-12-6-5-8-19(3,11-20)14(12)10-15(21)16(13)17(18)22/h4,10,20-21H,1,5-9,11H2,2-3H3/t18-,19-/m0/s1

> <INCHI_KEY>
JNJIRHXKDQYTQP-OALUTQOASA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.398

> <EXACT_MASS>
300.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.9141408625201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,8R)-2-ethenyl-10-hydroxy-8-(hydroxymethyl)-2,8-dimethyl-1,2,3,4,5,6,7,8-octahydrophenanthren-1-one

> <JCHEM_LOGP>
4.625689871333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.002376223318109

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.938891549276129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.810520361252329

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
88.30879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,8R)-2-ethenyl-10-hydroxy-8-(hydroxymethyl)-2,8-dimethyl-4,5,6,7-tetrahydro-3H-phenanthren-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0332217 (Pleosmaranes H)
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PDB for NP0332217 (Pleosmaranes H)
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      10.121   1.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   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       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.102   2.197   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20   22                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17   19                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20    3    7   21                                                  
CONECT   21   20                                                            
CONECT   22    3                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

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3D PDB for NP0332217 (Pleosmaranes H)
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SMILES for NP0332217 (Pleosmaranes H)
C[C@@]1(CO)CCCC2=C1C=C(O)C1=C2CC[C@](C)(C=C)C1=O
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INCHI for NP0332217 (Pleosmaranes H)
InChI=1S/C19H24O3/c1-4-18(2)9-7-13-12-6-5-8-19(3,11-20)14(12)10-15(21)16(13)17(18)22/h4,10,20-21H,1,5-9,11H2,2-3H3/t18-,19-/m0/s1
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SynonymsNot Available
Chemical FormulaC19H24O3
Average Mass300.3980 Da
Monoisotopic Mass300.17254 Da
IUPAC Name(2R,8R)-2-ethenyl-10-hydroxy-8-(hydroxymethyl)-2,8-dimethyl-1,2,3,4,5,6,7,8-octahydrophenanthren-1-one
Traditional Name(2R,8R)-2-ethenyl-10-hydroxy-8-(hydroxymethyl)-2,8-dimethyl-4,5,6,7-tetrahydro-3H-phenanthren-1-one
CAS Registry NumberNot Available
SMILES
C[C@@]1(CO)CCCC2=C1C=C(O)C1=C2CC[C@](C)(C=C)C1=O
InChI Identifier
InChI=1S/C19H24O3/c1-4-18(2)9-7-13-12-6-5-8-19(3,11-20)14(12)10-15(21)16(13)17(18)22/h4,10,20-21H,1,5-9,11H2,2-3H3/t18-,19-/m0/s1
InChI KeyJNJIRHXKDQYTQP-OALUTQOASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.63ChemAxon
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.31 m³·mol⁻¹ChemAxon
Polarizability33.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available