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Showing NP-Card for (-)-Selaginellic acid (NP0081470)

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Record Information
Version2.0
Created at2022-04-29 02:28:40 UTC
Updated at2022-04-29 02:28:40 UTC
NP-MRD IDNP0081470
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-Selaginellic acid
Description (-)-Selaginellic acid is found in Selaginella moellendorfii.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0081470 ((-)-Selaginellic acid)


  Mrv1652304292204282D          

 22 24  0  0  1  0            999 V2000
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    1.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  RAD  1   7   2
M  END
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3D MOL for NP0081470 ((-)-Selaginellic acid)

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3D SDF for NP0081470 ((-)-Selaginellic acid)

  Mrv1652304292204282D          

 22 24  0  0  1  0            999 V2000
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    1.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  RAD  1   7   2
M  END
> <DATABASE_ID>
NP0081470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC[C@]2(C\C=C(/C)C(O)=O)[C@H]1[N](C)(C)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N2O2/c1-13(16(21)22)9-10-18-11-12-19(2)17(18)20(3,4)15-8-6-5-7-14(15)18/h5-9,17H,10-12H2,1-4H3,(H,21,22)/b13-9+/t17-,18+/m1/s1

> <INCHI_KEY>
BFGJPYZSOMIVCH-IDPXHPCFSA-N

> <FORMULA>
C18H25N2O2

> <MOLECULAR_WEIGHT>
301.41

> <EXACT_MASS>
301.191603053

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23749262172052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(3aS,8aR)-1,8,8-trimethyl-1H,2H,3H,3aH,8H,8aH-8lambda5-pyrrolo[2,3-b]indol-3a-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
-0.40

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
99.80250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(3aS,8aR)-1,8,8-trimethyl-2H,3H,8H,8aH-8lambda5-pyrrolo[2,3-b]indol-3a-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0081470 ((-)-Selaginellic acid)
Download
PDB for NP0081470 ((-)-Selaginellic acid)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.102   5.301   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.655   3.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.155   3.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.102   4.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.549   6.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.049   6.425   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.286   6.955   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.058   6.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.562   4.571   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.335   3.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.071   4.522   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.518   5.995   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.589   7.223   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.067   3.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.580   2.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.084   1.370   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.076   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.597   1.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.604   2.244   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.101  -0.375   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.015   8.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.503   8.282   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   21   22                                             
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   14                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

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3D PDB for NP0081470 ((-)-Selaginellic acid)
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SMILES for NP0081470 ((-)-Selaginellic acid)
CN1CC[C@]2(C\C=C(/C)C(O)=O)[C@H]1[N](C)(C)C1=CC=CC=C21
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INCHI for NP0081470 ((-)-Selaginellic acid)
InChI=1S/C18H25N2O2/c1-13(16(21)22)9-10-18-11-12-19(2)17(18)20(3,4)15-8-6-5-7-14(15)18/h5-9,17H,10-12H2,1-4H3,(H,21,22)/b13-9+/t17-,18+/m1/s1
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SynonymsNot Available
Chemical FormulaC18H25N2O2
Average Mass301.4100 Da
Monoisotopic Mass301.19160 Da
IUPAC Name(2E)-4-[(3aS,8aR)-1,8,8-trimethyl-1H,2H,3H,3aH,8H,8aH-8lambda5-pyrrolo[2,3-b]indol-3a-yl]-2-methylbut-2-enoic acid
Traditional Name(2E)-4-[(3aS,8aR)-1,8,8-trimethyl-2H,3H,8H,8aH-8lambda5-pyrrolo[2,3-b]indol-3a-yl]-2-methylbut-2-enoic acid
CAS Registry NumberNot Available
SMILES
CN1CC[C@]2(C\C=C(/C)C(O)=O)[C@H]1[N](C)(C)C1=CC=CC=C21
InChI Identifier
InChI=1S/C18H25N2O2/c1-13(16(21)22)9-10-18-11-12-19(2)17(18)20(3,4)15-8-6-5-7-14(15)18/h5-9,17H,10-12H2,1-4H3,(H,21,22)/b13-9+/t17-,18+/m1/s1
InChI KeyBFGJPYZSOMIVCH-IDPXHPCFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Selaginella moellendorffii-
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
logP-0.4ALOGPS
logS-3.7ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.8 m³·mol⁻¹ChemAxon
Polarizability33.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available