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Showing NP-Card for L-Olivil (NP0046876)

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Record Information
Version2.0
Created at2022-03-17 20:30:59 UTC
Updated at2022-03-17 20:30:59 UTC
NP-MRD IDNP0046876
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Olivil
Description L-Olivil is found in Carissa spinarum, Cerbera manghas, Cerbera odollam, Epimedium sagittatum, Eucommia ulmoides, Fraxinus mandshurica, Jasminum grandiflorum, Rosa multiflora, Stereospermum colais, Stereospermum cylindricum, Stereospermum kunthianum, Strophanthus gratus, Syringa reticulata and Viburnum foetidum.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046876 (L-Olivil)


  Mrv0541 02241223362D          

 27 29  0  0  0  0            999 V2000
   -0.7277   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  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
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for NP0046876 (L-Olivil)

Download
3D SDF for NP0046876 (L-Olivil)

  Mrv0541 02241223362D          

 27 29  0  0  0  0            999 V2000
   -0.7277   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  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
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(CC2(O)COC(C2CO)C2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3

> <INCHI_KEY>
BVHIKUCXNBQDEM-UHFFFAOYSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01912628669369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.4850434310000002

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.34598115809029

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712118497707058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6753338846636074

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
98.2839

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046876 (L-Olivil)
Download
PDB for NP0046876 (L-Olivil)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.358  -3.095   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       2.415  -4.152   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.905  -3.548   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.603  -2.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.509  -0.830   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.603   0.377   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.905  -0.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.905  -1.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.415  -1.434   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.171  -0.076   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.680   0.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.285   1.585   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.795   1.736   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.701   0.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.285   3.095   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.040   1.887   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.285   0.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.774   0.528   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.020  -0.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.774  -2.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.436  -2.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.191  -0.830   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.701  -0.830   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.264   1.283   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.869   2.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.378   2.793   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.134   4.152   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    4    7    9                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19    5   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   10   25                                                       
CONECT   25   24   26                                                       
CONECT   26   12   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

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3D PDB for NP0046876 (L-Olivil)
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SMILES for NP0046876 (L-Olivil)
COC1=C(O)C=CC(CC2(O)COC(C2CO)C2=CC(OC)=C(O)C=C2)=C1
Download
INCHI for NP0046876 (L-Olivil)
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H24O7
Average Mass376.4004 Da
Monoisotopic Mass376.15220 Da
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
Traditional Name5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(CC2(O)COC(C2CO)C2=CC(OC)=C(O)C=C2)=C1
InChI Identifier
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3
InChI KeyBVHIKUCXNBQDEM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carissa spinarumLOTUS Database
Cerbera manghasLOTUS Database
Cerbera odollamLOTUS Database
Epimedium sagittatumLOTUS Database
Eucommia ulmoidesLOTUS Database
Fraxinus mandshuricaLOTUS Database
Jasminum grandiflorumLOTUS Database
Olea europaeaFooDB
Rosa multifloraLOTUS Database
Stereospermum colaisLOTUS Database
Stereospermum cylindricumLOTUS Database
Stereospermum kunthianumLOTUS Database
Strophanthus gratusLOTUS Database
Syringa reticulataLOTUS Database
Viburnum foetidumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.
KingdomOrganic compounds  
Super ClassLignans, neolignans and related compounds  
ClassFuranoid lignans  
Sub ClassTetrahydrofuran lignans  
Direct Parent7,9'-epoxylignans  
Alternative Parents
Substituents
  • 7,9p-epoxylignan
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Oxacycle
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.45ALOGPS
logP1.49ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area108.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.28 m³·mol⁻¹ChemAxon
Polarizability38.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006317  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound586733  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available