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Showing NP-Card for Oryzalide A (NP0337618)

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Record Information
Version2.0
Created at2024-09-11 11:38:12 UTC
Updated at2024-09-11 11:38:12 UTC
NP-MRD IDNP0337618
Secondary Accession NumbersNone
Natural Product Identification
Common NameOryzalide A
DescriptionOryzalide A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Oryzalide A.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337618 (Oryzalide A)


  Mrv2104 05262314102D          

 23 27  0  0  0  0            999 V2000
   -2.1406    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
Download

3D MOL for NP0337618 (Oryzalide A)

Download
3D SDF for NP0337618 (Oryzalide A)

  Mrv2104 05262314102D          

 23 27  0  0  0  0            999 V2000
   -2.1406    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12OC1C13CC2CCC1C1(C)C(O)OC(=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1/C19H28O4/c1-16(2)11-7-8-19-9-10(18(4)13(19)23-18)5-6-12(19)17(11,3)15(21)22-14(16)20/h10-13,15,21H,5-9H2,1-4H3

> <INCHI_KEY>
JEZFFKVMFCDTRK-UHFFFAOYNA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.429

> <EXACT_MASS>
320.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77615446590185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-6-one

> <JCHEM_LOGP>
3.121610039666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.799991413821344

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198483755594544

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
83.47919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337618 (Oryzalide A)
Download
PDB for NP0337618 (Oryzalide A)
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  O   UNK     0      -3.996   0.290   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.996  -1.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.662  -2.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.332  -1.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.332   0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.662   1.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.001  -2.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.332  -1.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.332   0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.001   1.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.660   1.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.660   2.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332   3.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.001   2.592   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.662   2.600   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.332  -2.022   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.433  -3.358   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.892  -3.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.332   1.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.668  -0.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.996   1.821   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.466   0.021   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.332   2.592   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4   17   18                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    1    5   15                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15    6                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    5                                                            
CONECT   20    9   21   22                                                  
CONECT   21   12   20   22   23                                             
CONECT   22   20   21                                                       
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

Download
3D PDB for NP0337618 (Oryzalide A)
Download
SMILES for NP0337618 (Oryzalide A)
CC12OC1C13CC2CCC1C1(C)C(O)OC(=O)C(C)(C)C1CC3
Download
INCHI for NP0337618 (Oryzalide A)
InChI=1/C19H28O4/c1-16(2)11-7-8-19-9-10(18(4)13(19)23-18)5-6-12(19)17(11,3)15(21)22-14(16)20/h10-13,15,21H,5-9H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H28O4
Average Mass320.4290 Da
Monoisotopic Mass320.19876 Da
IUPAC Name8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-6-one
Traditional Name8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-6-one
CAS Registry NumberNot Available
SMILES
CC12OC1C13CC2CCC1C1(C)C(O)OC(=O)C(C)(C)C1CC3
InChI Identifier
InChI=1/C19H28O4/c1-16(2)11-7-8-19-9-10(18(4)13(19)23-18)5-6-12(19)17(11,3)15(21)22-14(16)20/h10-13,15,21H,5-9H2,1-4H3
InChI KeyJEZFFKVMFCDTRK-UHFFFAOYNA-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 diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene lactones  
Direct ParentDiterpene lactones  
Alternative Parents
Substituents
  • Diterpene lactone
    • 

  • Diterpenoid
    • 

  • Kaurane diterpenoid
    • 

  • Naphthopyran
    • 

  • Naphthalene
    • 

  • Delta valerolactone
    • 

  • Delta_valerolactone
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Lactone
    • 

  • Hemiacetal
    • 

  • Carboxylic acid ester
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP3.12ChemAxon
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity83.48 m³·mol⁻¹ChemAxon
Polarizability34.78 ųChemAxon
Number of Rings5ChemAxon
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