Np mrd loader

Showing NP-Card for 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone (NP0339616)

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Record Information
Version2.0
Created at2024-09-11 22:43:21 UTC
Updated at2024-09-11 22:43:21 UTC
NP-MRD IDNP0339616
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339616 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)


  Mrv1652309272007462D          

 30 32  0  0  0  0            999 V2000
 2502.0725 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7866 2501.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7866 2502.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0725 2502.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4985 2502.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6423 2497.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2144 2497.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7882 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0742 2498.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3601 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6461 2498.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3601 2497.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7882 2499.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5025 2499.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5025 2498.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3536 2498.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2156 2500.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2156 2498.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5011 2498.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5011 2499.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0726 2500.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7869 2499.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7869 2498.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0726 2498.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6436 2500.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3581 2499.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3581 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6436 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9291 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9291 2499.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
 10 12  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 17  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
  1 21  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 28  6  2  0  0  0  0
 17 30  2  0  0  0  0
 29 18  2  0  0  0  0
 24 27  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
Download

3D MOL for NP0339616 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

Download
3D SDF for NP0339616 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)

  Mrv1652309272007462D          

 30 32  0  0  0  0            999 V2000
 2502.0725 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7866 2501.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7866 2502.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0725 2502.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4985 2502.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6423 2497.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2144 2497.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7882 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0742 2498.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3601 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6461 2498.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3601 2497.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7882 2499.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5025 2499.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5025 2498.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3536 2498.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2156 2500.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2156 2498.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5011 2498.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5011 2499.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0726 2500.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7869 2499.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7869 2498.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0726 2498.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6436 2500.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3581 2499.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3581 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6436 2498.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9291 2498.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9291 2499.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
 10 12  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 17  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
  1 21  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 28  6  2  0  0  0  0
 17 30  2  0  0  0  0
 29 18  2  0  0  0  0
 24 27  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18-20(22(14)27)23(28)16-10-19(29-5)21(26)15(24(16)30-18)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3

> <INCHI_KEY>
ZNWIPEDYTLRLNK-UHFFFAOYSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.466

> <EXACT_MASS>
410.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.64184352833003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.998406988333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.86571612349259

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.205880063595601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.742553934088931

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
117.70779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339616 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)
Download
PDB for NP0339616 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)
HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4670.5354668.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4671.8684668.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4671.8684670.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4670.5354671.284   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4673.1974671.284   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4667.8664662.049   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4665.2004662.049   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4662.5384663.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4661.2054664.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4659.8724663.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4658.5394664.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4659.8724662.049   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4662.5384666.666   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4673.2054666.666   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4673.2054663.588   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4674.7934664.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4665.2024666.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4665.2024663.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4663.8694664.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4663.8694665.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4670.5364666.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4671.8694665.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4671.8694664.359   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4670.5364663.589   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    4667.8684666.668   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    4669.2024665.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4669.2024664.358   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4667.8684663.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4666.5344664.358   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4666.5344665.898   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   28                                                            
CONECT    7   18                                                            
CONECT    8    9   19                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   20                                                            
CONECT   14   22                                                            
CONECT   15   16   23                                                       
CONECT   16   15                                                            
CONECT   17   20   30                                                       
CONECT   18   19    7   29                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19   17   13                                                  
CONECT   21   22    1   26                                                  
CONECT   22   21   23   14                                                  
CONECT   23   22   24   15                                                  
CONECT   24   23   27                                                       
CONECT   25   26   30                                                       
CONECT   26   27   25   21                                                  
CONECT   27   26   28   24                                                  
CONECT   28   27   29    6                                                  
CONECT   29   28   30   18                                                  
CONECT   30   29   25   17                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

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3D PDB for NP0339616 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)
Download
SMILES for NP0339616 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)
COC1=CC2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C(CC=C(C)C)=C1O
Download
INCHI for NP0339616 (1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone)
InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18-20(22(14)27)23(28)16-10-19(29-5)21(26)15(24(16)30-18)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3
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View in JSmol
Synonyms
ValueSource
1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-onePhytoBank
Chemical FormulaC24H26O6
Average Mass410.4660 Da
Monoisotopic Mass410.17294 Da
IUPAC Name1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Traditional Name1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-en-1-yl)xanthen-9-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C(CC=C(C)C)=C1O
InChI Identifier
InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18-20(22(14)27)23(28)16-10-19(29-5)21(26)15(24(16)30-18)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3
InChI KeyZNWIPEDYTLRLNK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class1-benzopyrans  
Direct Parent4-prenylated xanthones  
Alternative Parents
Substituents
  • 4-prenylated xanthone
    • 

  • 2-prenylated xanthone
    • 

  • Chromone
    • 

  • Anisole
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
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
logP4.41ALOGPS
logP6ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity117.71 m³·mol⁻¹ChemAxon
Polarizability44.64 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093575  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54557004  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available