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Showing NP-Card for Helifulvanic acid (NP0050550)

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Record Information
Version2.0
Created at2022-04-27 21:56:39 UTC
Updated at2022-04-27 21:56:39 UTC
NP-MRD IDNP0050550
Secondary Accession NumbersNone
Natural Product Identification
Common NameHelifulvanic acid
Description Helifulvanic acid is found in Helichrysum chionosphaerum.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050550 (Helifulvanic acid)


  Mrv1652304272223562D          

 22 26  0  0  1  0            999 V2000
    4.9915    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    0.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7612   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1113    0.2930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2265    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    0.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0927   -0.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7909   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5841    0.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2835    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0836    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  7 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
  7 16  1  0  0  0  0
 12 17  1  1  0  0  0
  5 18  1  1  0  0  0
  3 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  6  0  0  0
M  END
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3D MOL for NP0050550 (Helifulvanic acid)

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3D SDF for NP0050550 (Helifulvanic acid)

  Mrv1652304272223562D          

 22 26  0  0  1  0            999 V2000
    4.9915    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    0.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7612   -0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1113    0.2930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2265    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    0.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0927   -0.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7909   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5841    0.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2835    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0836    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  7 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
  7 16  1  0  0  0  0
 12 17  1  1  0  0  0
  5 18  1  1  0  0  0
  3 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0050550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[C@@H]3CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@]33C[C@H]1[C@H]2C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-17(16(21)22)7-4-8-19(3)15(17)6-5-12-9-18(2)13-10-20(12,19)11-14(13)18/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13-,14+,15+,17+,18-,19+,20-/m0/s1

> <INCHI_KEY>
MWAMRLIQNGNHLA-DZCDCVRZSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.35797619175583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,2R,6R,7S,10S,12S,13R,14S)-2,6,12-trimethylpentacyclo[11.2.1.0^{1,10}.0^{2,7}.0^{12,14}]hexadecane-6-carboxylic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.389679559000002

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.766288929155409

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
85.60559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,2R,6R,7S,10S,12S,13R,14S)-2,6,12-trimethylpentacyclo[11.2.1.0^{1,10}.0^{2,7}.0^{12,14}]hexadecane-6-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0050550 (Helifulvanic acid)
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PDB for NP0050550 (Helifulvanic acid)
HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0       9.317   2.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.531   1.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.316   0.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.888  -0.402   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.674   0.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.889   2.072   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.936   0.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.773  -1.241   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.076  -2.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.587  -1.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.165  -1.418   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.249   0.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.957   1.329   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.263   0.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.062   1.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.756   1.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.712   0.008   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.591   1.642   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.832  -0.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.823   1.086   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.358  -1.541   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.942  -1.232   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19   22                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   18                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14   16                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   15   17                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13   12   16                                                  
CONECT   16   15    7                                                       
CONECT   17   12                                                            
CONECT   18    5                                                            
CONECT   19    3   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

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3D PDB for NP0050550 (Helifulvanic acid)
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SMILES for NP0050550 (Helifulvanic acid)
C[C@]12C[C@@H]3CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@]33C[C@H]1[C@H]2C3)C(O)=O
Download
INCHI for NP0050550 (Helifulvanic acid)
InChI=1S/C20H30O2/c1-17(16(21)22)7-4-8-19(3)15(17)6-5-12-9-18(2)13-10-20(12,19)11-14(13)18/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13-,14+,15+,17+,18-,19+,20-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H30O2
Average Mass302.4580 Da
Monoisotopic Mass302.22458 Da
IUPAC Name(1s,2R,6R,7S,10S,12S,13R,14S)-2,6,12-trimethylpentacyclo[11.2.1.0^{1,10}.0^{2,7}.0^{12,14}]hexadecane-6-carboxylic acid
Traditional Name(1s,2R,6R,7S,10S,12S,13R,14S)-2,6,12-trimethylpentacyclo[11.2.1.0^{1,10}.0^{2,7}.0^{12,14}]hexadecane-6-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@]12C[C@@H]3CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@]33C[C@H]1[C@H]2C3)C(O)=O
InChI Identifier
InChI=1S/C20H30O2/c1-17(16(21)22)7-4-8-19(3)15(17)6-5-12-9-18(2)13-10-20(12,19)11-14(13)18/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13-,14+,15+,17+,18-,19+,20-/m0/s1
InChI KeyMWAMRLIQNGNHLA-DZCDCVRZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Helichrysum chionosphaerumPlant
Chemical Taxonomy
ClassificationNot classified
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
logP3.73ALOGPS
logP4.39ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity85.61 m³·mol⁻¹ChemAxon
Polarizability35.36 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available