Np mrd loader

Showing NP-Card for Unknown 370 (NP0337592)

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Record Information
Version2.0
Created at2024-09-11 11:31:33 UTC
Updated at2024-09-11 11:31:34 UTC
NP-MRD IDNP0337592
Secondary Accession NumbersNone
Natural Product Identification
Common NameUnknown 370
DescriptionUnknown 370 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Unknown 370.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337592 (Unknown 370)


  Mrv2104 05262314032D          

 30 30  0  0  0  0            999 V2000
   -3.3963    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.3238    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
Download

3D MOL for NP0337592 (Unknown 370)

Download
3D SDF for NP0337592 (Unknown 370)

  Mrv2104 05262314032D          

 30 30  0  0  0  0            999 V2000
   -3.3963    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.3238    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-

> <INCHI_KEY>
JPXAXNVNJAVGLE-RNEGWMEANA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.614

> <EXACT_MASS>
412.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98139712840587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_LOGP>
4.491716138000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.525665342266006

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.944160490052797

> <JCHEM_PKA_STRONGEST_BASIC>
-2.742145566541889

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.0565

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337592 (Unknown 370)
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PDB for NP0337592 (Unknown 370)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.340   2.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.673   2.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.673   0.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.340  -0.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.006   0.604   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.006   2.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.672   2.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.339   2.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.005   2.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.329   2.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.662   2.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.996   2.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.330   2.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.663   2.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.997   2.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.738   4.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.570   4.248   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.007  -0.166   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.466   0.604   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.607  -0.883   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.339   0.604   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.005   4.454   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.330   4.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.331   2.144   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.664   2.914   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.998   2.144   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.332   2.914   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.665   2.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.999   2.914   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.998   0.604   0.000  0.00  0.00           C+0
CONECT    1    2    6   16   17                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19   20                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   24                                                       
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    3                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   13                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

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3D PDB for NP0337592 (Unknown 370)
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SMILES for NP0337592 (Unknown 370)
C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O
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INCHI for NP0337592 (Unknown 370)
InChI=1/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H40O3
Average Mass412.6140 Da
Monoisotopic Mass412.29775 Da
IUPAC Name(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
Traditional Name(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CAS Registry NumberNot Available
SMILES
C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O
InChI Identifier
InChI=1/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-
InChI KeyJPXAXNVNJAVGLE-RNEGWMEANA-N
Experimental Spectra
Not Available
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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesterterpenoids  
Direct ParentSesterterpenoids  
Alternative Parents
Substituents
  • Sesterterpenoid
    • 

  • Long chain fatty alcohol
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP4.49ChemAxon
pKa (Strongest Acidic)13.94ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity134.06 m³·mol⁻¹ChemAxon
Polarizability50.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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