NP-MRD: Showing NP-Card for Centrapalus coumarin O (NP0332978)

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Record Information

Version

2.0

Created at

2024-05-03 03:31:27 UTC

Updated at

2025-07-30 22:43:44 UTC

NP-MRD ID

NP0332978

Natural Product DOI

https://doi.org/10.57994/2259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Centrapalus coumarin O

Description

Pauciflorin P belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Centrapalus coumarin O was first documented in 2024 (PMID: 39065605). Based on a literature review very few articles have been published on pauciflorin P.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152306002D          

 36 41  0  0  1  0            999 V2000
    0.3599   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -2.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6681   -2.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4508   -3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131   -2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -3.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1593   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -3.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -4.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -5.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -5.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -6.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -6.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -3.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -4.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1690   -2.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -2.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -1.6510    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
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
 17 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  6  0  0  0
  6 30  1  0  0  0  0
 30 12  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  2 36  1  0  0  0  0
M  END


  Mrv2104 01152306002D          

 36 41  0  0  1  0            999 V2000
    0.3599   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -2.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6681   -2.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4508   -3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131   -2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -3.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1593   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -3.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -4.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -4.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -5.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -5.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -6.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -6.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -3.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -4.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1690   -2.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -2.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -1.6510    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
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
 17 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  6  0  0  0
  6 30  1  0  0  0  0
 30 12  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C(=O)C[C@](C)(C=C)[C@@]1(OC1=CC=CC(C)=C1C2=O)[C@@]1(C)CC2=C(O1)C1=C(OC2=O)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O6/c1-6-27(4)14-18(30)23-24(31)21-15(2)9-8-12-20(21)34-29(23,27)28(5)13-17-25(35-28)22-16(3)10-7-11-19(22)33-26(17)32/h6-12,23H,1,13-14H2,2-5H3/t23-,27-,28+,29+/m0/s1

> <INCHI_KEY>
KNHLCAJNYPEVMC-JXHHNEAKSA-N

> <FORMULA>
C29H26O6

> <MOLECULAR_WEIGHT>
470.521

> <EXACT_MASS>
470.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.54607647032827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,7S)-3-[(2R)-2,9-dimethyl-4-oxo-2H,3H,4H-furo[3,2-c]chromen-2-yl]-4-ethenyl-4,10-dimethyl-2-oxatricyclo[7.4.0.0^{3,7}]trideca-1(13),9,11-triene-6,8-dione

> <JCHEM_LOGP>
4.730280616333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.422717207357554

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.46974561735563175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.628993991796687

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
130.11639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,7S)-3-[(2R)-2,9-dimethyl-4-oxo-3H-furo[3,2-c]chromen-2-yl]-4-ethenyl-4,10-dimethyl-2-oxatricyclo[7.4.0.0^{3,7}]trideca-1(13),9,11-triene-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0       0.672  -0.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.485  -2.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.848  -3.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.848  -4.622   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.182  -5.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.516  -4.622   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.980  -5.098   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.575  -6.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.588  -6.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.051  -5.171   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.886  -3.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.980  -2.606   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.483  -1.082   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.677  -6.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.164  -6.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.183  -5.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.953  -7.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.459  -7.487   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.935  -8.952   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.905 -10.096   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.399  -9.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.368 -10.920   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.762 -11.103   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.844 -12.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.350 -12.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.381 -11.561   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.026  -6.976   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.923  -8.311   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.516  -7.685   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.516  -3.082   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -2.182  -3.852   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      -2.182  -2.312   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.274  -0.717   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.485  -5.392   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.819  -4.622   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.819  -3.082   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14   30                                             
CONECT    7    6    8    9   11                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12                                                            
CONECT   14    6   15   16   29                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27   18                                                            
CONECT   28   17   21   29                                                  
CONECT   29   28   14                                                       
CONECT   30    6   12   31   32                                             
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₆O₆

Average Mass

470.5210 Da

Monoisotopic Mass

470.17294 Da

IUPAC Name

(3R,4R,7S)-3-[(2R)-2,9-dimethyl-4-oxo-2H,3H,4H-furo[3,2-c]chromen-2-yl]-4-ethenyl-4,10-dimethyl-2-oxatricyclo[7.4.0.0^{3,7}]trideca-1(13),9,11-triene-6,8-dione

Traditional Name

(3R,4R,7S)-3-[(2R)-2,9-dimethyl-4-oxo-3H-furo[3,2-c]chromen-2-yl]-4-ethenyl-4,10-dimethyl-2-oxatricyclo[7.4.0.0^{3,7}]trideca-1(13),9,11-triene-6,8-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12C(=O)C[C@](C)(C=C)[C@@]1(OC1=CC=CC(C)=C1C2=O)[C@@]1(C)CC2=C(O1)C1=C(OC2=O)C=CC=C1C

InChI Identifier

InChI=1S/C29H26O6/c1-6-27(4)14-18(30)23-24(31)21-15(2)9-8-12-20(21)34-29(23,27)28(5)13-17-25(35-28)22-16(3)10-7-11-19(22)33-26(17)32/h6-12,23H,1,13-14H2,2-5H3/t23-,27-,28+,29+/m0/s1

InChI Key

KNHLCAJNYPEVMC-JXHHNEAKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	hohmann.judit@szte.hu	University of Szeged	Judit Hohmann	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	hohmann.judit@szte.hu	University of Szeged	Judit Hohmann	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	hohmann.judit@szte.hu	University of Szeged	Judit Hohmann	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	hohmann.judit@szte.hu	University of Szeged	Judit Hohmann	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	hohmann.judit@szte.hu	University of Szeged	Judit Hohmann	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	hohmann.judit@szte.hu	University of Szeged	Judit Hohmann	2024-05-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centrapalus pauciflorus		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Furanocoumarin
Angular furanocoumarin
Coumarin
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
1,3-diketone
Pyranone
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
1,3-dicarbonyl compound
Pyran
Oxane
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Enol ester
Dihydrofuran
Acryloyl-group
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.73	ChemAxon
pKa (Strongest Acidic)	0.47	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	130.12 m³·mol⁻¹	ChemAxon
Polarizability	48.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Saidu MB, Krstic G, Bombicz P, De S, Barta A, Ali H, Zupko I, Berkecz R, Gallah US, Redei D, Hohmann J: New Members of the Centrapalus Coumarin and Pauciflorin Series from Centrapalus pauciflorus. Pharmaceutics. 2024 Jul 6;16(7):907. doi: 10.3390/pharmaceutics16070907. [PubMed:39065605 ]
DOI: 10.3390/pharmaceutics16070907
PMID: 39065605

Showing NP-Card for Centrapalus coumarin O (NP0332978)

MOL for NP0332978 (Centrapalus coumarin O )

3D MOL for NP0332978 (Centrapalus coumarin O )

3D SDF for NP0332978 (Centrapalus coumarin O )

3D-SDF for NP0332978 (Centrapalus coumarin O )

PDB for NP0332978 (Centrapalus coumarin O )

3D PDB for NP0332978 (Centrapalus coumarin O )

SMILES for NP0332978 (Centrapalus coumarin O )

INCHI for NP0332978 (Centrapalus coumarin O )

Structure for NP0332978 (Centrapalus coumarin O )

3D Structure for NP0332978 (Centrapalus coumarin O )