Np mrd loader

Showing NP-Card for neocyathin P (NP0331841)

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Record Information
Version1.0
Created at2023-09-26 16:05:19 UTC
Updated at2024-04-19 09:53:22 UTC
NP-MRD IDNP0331841
Secondary Accession NumbersNone
Natural Product Identification
Common Nameneocyathin P
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331841 (neocyathin P)


  Mrv2104 09262316052D          

 27 30  0  0  1  0            999 V2000
    4.1324    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    2.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    0.2581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5117    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    1.3029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2355    1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7580   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    0.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6129    0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.8381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6363    1.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1020    1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    1.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    0.5076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1230    0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.0155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0686   -0.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    0.9145    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16  5  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 23 20  1  0  0  0  0
 23 24  1  6  0  0  0
 25 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 19 27  1  6  0  0  0
M  END
Download

3D MOL for NP0331841 (neocyathin P)

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3D SDF for NP0331841 (neocyathin P)

  Mrv2104 09262316052D          

 27 30  0  0  1  0            999 V2000
    4.1324    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    2.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    0.2581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5117    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    1.3029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2355    1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7580   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    0.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6129    0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.8381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6363    1.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1020    1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    1.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    0.5076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1230    0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.0155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0686   -0.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    0.9145    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16  5  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 23 20  1  0  0  0  0
 23 24  1  6  0  0  0
 25 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 19 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H]3O[C@](O)([C@H](O)[C@@H]3CO)[C@]1(C)CC[C@@]1(C)C[C@H](OC)C(C(C)C)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5/c1-11(2)16-15(25-5)9-19(3)6-7-20(4)13(17(16)19)8-14-12(10-22)18(23)21(20,24)26-14/h11-15,18,22-24H,6-10H2,1-5H3/t12-,13-,14-,15+,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
LNOVVADOOMBUOP-XXVXQSHCSA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.498

> <EXACT_MASS>
366.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17586645169516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7S,10R,12R,13S,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadec-8-ene-1,14-diol

> <JCHEM_LOGP>
1.7586068756666646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.69266481938368

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.770579189416214

> <JCHEM_PKA_STRONGEST_BASIC>
-2.668485417435982

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
98.5429

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,10R,12R,13S,14R)-13-(hydroxymethyl)-8-isopropyl-7-methoxy-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadec-8-ene-1,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331841 (neocyathin P)
Download
PDB for NP0331841 (neocyathin P)
HEADER    PROTEIN                                 26-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-23         0                                  
HETATM    1  C   UNK     0       7.714   5.554   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.635   4.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.144   4.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.046   2.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.088   1.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.938   0.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.422   0.894   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.489   2.432   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.773   3.282   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.151   2.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.918  -0.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.251  -0.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.714  -0.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   0.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.282  -1.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.551   1.672   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       3.011   1.693   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       3.901   3.068   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.405   3.431   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.188   2.487   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.190   3.174   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.475   2.324   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.167   0.948   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.230   0.298   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.358  -0.029   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.995  -1.525   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.949   1.707   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7   11   12                                             
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   25                                             
CONECT   15   14                                                            
CONECT   16   14    5   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   14   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

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3D PDB for NP0331841 (neocyathin P)
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SMILES for NP0331841 (neocyathin P)
[H][C@]12C[C@H]3O[C@](O)([C@H](O)[C@@H]3CO)[C@]1(C)CC[C@@]1(C)C[C@H](OC)C(C(C)C)=C21
Download
INCHI for NP0331841 (neocyathin P)
InChI=1S/C21H34O5/c1-11(2)16-15(25-5)9-19(3)6-7-20(4)13(17(16)19)8-14-12(10-22)18(23)21(20,24)26-14/h11-15,18,22-24H,6-10H2,1-5H3/t12-,13-,14-,15+,18-,19+,20-,21-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H34O5
Average Mass366.4980 Da
Monoisotopic Mass366.24062 Da
IUPAC Name(1S,2R,5S,7S,10R,12R,13S,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadec-8-ene-1,14-diol
Traditional Name(1S,2R,5S,7S,10R,12R,13S,14R)-13-(hydroxymethyl)-8-isopropyl-7-methoxy-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadec-8-ene-1,14-diol
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@H]3O[C@](O)([C@H](O)[C@@H]3CO)[C@]1(C)CC[C@@]1(C)C[C@H](OC)C(C(C)C)=C21
InChI Identifier
InChI=1S/C21H34O5/c1-11(2)16-15(25-5)9-19(3)6-7-20(4)13(17(16)19)8-14-12(10-22)18(23)21(20,24)26-14/h11-15,18,22-24H,6-10H2,1-5H3/t12-,13-,14-,15+,18-,19+,20-,21-/m1/s1
InChI KeyLNOVVADOOMBUOP-XXVXQSHCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)qjz@nwafu.edu.cnNot AvailableNot Available2023-09-26View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)qjz@nwafu.edu.cnNot AvailableNot Available2023-09-26View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP1.76ChemAxon
pKa (Strongest Acidic)10.77ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity98.54 m³·mol⁻¹ChemAxon
Polarizability41.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available