Np mrd loader

Showing NP-Card for Lathycarpin (NP0047817)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:46:27 UTC
Updated at2022-03-17 20:46:27 UTC
NP-MRD IDNP0047817
Secondary Accession NumbersNone
Natural Product Identification
Common NameLathycarpin
DescriptionLathycarpin belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, lathycarpin is considered to be a flavonoid lipid molecule. Lathycarpin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, lathycarpin has been detected, but not quantified in, grass pea and pulses. This could make lathycarpin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047817 (Lathycarpin)


  Mrv0541 05061307302D          

 25 29  0  0  0  0            999 V2000
   -0.3164    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    3.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
Download

3D MOL for NP0047817 (Lathycarpin)

Download
3D SDF for NP0047817 (Lathycarpin)

  Mrv0541 05061307302D          

 25 29  0  0  0  0            999 V2000
   -0.3164    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    3.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C3OC4=CC5=C(OCO5)C=C4C3(O)COC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-20-13-3-9-11(5-14(13)21-2)22-7-18(19)10-4-15-16(24-8-23-15)6-12(10)25-17(9)18/h3-6,17,19H,7-8H2,1-2H3

> <INCHI_KEY>
OPUNZSMLSXSMJN-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62957468094195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-1-ol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.6231705379999997

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.963905633834084

> <JCHEM_PKA_STRONGEST_BASIC>
-4.12678767576097

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
84.39820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047817 (Lathycarpin)
Download
PDB for NP0047817 (Lathycarpin)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.591   5.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.266   4.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.343   4.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.387   1.625   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.992   1.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.495   4.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.925   0.633   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.142   3.034   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.204   3.187   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.081   2.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.528   1.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.135   3.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.807   4.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.131   2.973   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.747   2.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.801   3.887   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.740   3.294   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.601   2.017   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.590   0.837   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.946   5.634   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.405   2.866   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.389   0.526   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.194   1.821   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.282   4.311   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.688   4.507   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    9   13                                                       
CONECT    4   10   15                                                       
CONECT    5   11   14                                                       
CONECT    6   12   16                                                       
CONECT    7   18   22                                                       
CONECT    8   23   24                                                       
CONECT    9    3   11   17                                                  
CONECT   10    4   12   18                                                  
CONECT   11    5    9   22                                                  
CONECT   12    6   10   25                                                  
CONECT   13    3   14   20                                                  
CONECT   14    5   13   21                                                  
CONECT   15    4   16   23                                                  
CONECT   16    6   15   24                                                  
CONECT   17    9   18   25                                                  
CONECT   18    7   10   17   19                                             
CONECT   19   18                                                            
CONECT   20    1   13                                                       
CONECT   21    2   14                                                       
CONECT   22    7   11                                                       
CONECT   23    8   15                                                       
CONECT   24    8   16                                                       
CONECT   25   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

Download
3D PDB for NP0047817 (Lathycarpin)
Download
SMILES for NP0047817 (Lathycarpin)
COC1=C(OC)C=C2C3OC4=CC5=C(OCO5)C=C4C3(O)COC2=C1
Download
INCHI for NP0047817 (Lathycarpin)
InChI=1S/C18H16O7/c1-20-13-3-9-11(5-14(13)21-2)22-7-18(19)10-4-15-16(24-8-23-15)6-12(10)25-17(9)18/h3-6,17,19H,7-8H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
6a-Hydroxy-2,3-dimethoxy-8,9-methylenedioxypterocarpanHMDB
Chemical FormulaC18H16O7
Average Mass344.3154 Da
Monoisotopic Mass344.08960 Da
IUPAC Name15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-1-ol
Traditional Name15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-1-ol
CAS Registry Number83159-18-6
SMILES
COC1=C(OC)C=C2C3OC4=CC5=C(OCO5)C=C4C3(O)COC2=C1
InChI Identifier
InChI=1S/C18H16O7/c1-20-13-3-9-11(5-14(13)21-2)22-7-18(19)10-4-15-16(24-8-23-15)6-12(10)25-17(9)18/h3-6,17,19H,7-8H2,1-2H3
InChI KeyOPUNZSMLSXSMJN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lathyrus sativusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the  6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassFuranoisoflavonoids
Direct ParentPterocarpans
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic 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
logP2.37ALOGPS
logP1.62ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.96ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area75.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity84.4 m³·mol⁻¹ChemAxon
Polarizability34.63 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034013  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012249  
KNApSAcK IDC00009681  
Chemspider ID24843054  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44257491  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available