NP-MRD: Showing NP-Card for Neocyathin E (NP0332581)

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Record Information

Version

1.0

Created at

2024-02-26 20:04:44 UTC

Updated at

2024-05-01 18:44:55 UTC

NP-MRD ID

NP0332581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neocyathin E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02262420042D          

 25 28  0  0  1  0            999 V2000
   -1.1099   -0.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6347    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -0.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5506    0.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -2.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -0.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9939   -0.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -1.6206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5629   -0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    0.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5383    1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    0.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8488    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  2  0  0  0  0
  1 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)CC(C(C)C)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-11(2)13-7-16(22)18(3)5-6-19(4)14(17(13)18)8-15-12(10-21)9-20(19,23)24-15/h9,11,14-16,21-23H,5-8,10H2,1-4H3/t14-,15-,16-,18+,19-,20-/m1/s1

> <INCHI_KEY>
OYNQNDSIVPZDGH-BAIJGVNGSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42932970166015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,6R,10R,12R)-13-(hydroxymethyl)-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-diene-1,6-diol

> <JCHEM_LOGP>
1.871937269666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.07669992733829

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.23076175926201

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8482812815166646

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
93.3548

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,6R,10R,12R)-13-(hydroxymethyl)-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-diene-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-24         0                                  
HETATM    1  C   UNK     0      -2.072  -0.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.052   1.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.556  -0.487   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.761   0.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.623  -2.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.180  -2.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.768  -4.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.277  -4.434   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.848  -5.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.222  -1.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.315  -1.266   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.855  -1.287   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       0.965  -2.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.461  -3.025   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.917  -1.301   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.508   0.435   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.871   1.932   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.002   0.113   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.584   1.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.152   1.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.385   1.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.699  -0.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.678  -2.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.057  -2.768   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.341  -1.918   0.000  0.00  0.00           O+0
CONECT    1    2    3   10   21                                             
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6    1   11                                                  
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   11   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    1                                                       
CONECT   22   16   23                                                       
CONECT   23   22   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(1R,2R,5R,6R,10R,12R)-13-(hydroxymethyl)-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-diene-1,6-diol

Traditional Name

(1R,2R,5R,6R,10R,12R)-13-(hydroxymethyl)-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-diene-1,6-diol

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)CC(C(C)C)=C21

InChI Identifier

InChI=1S/C20H30O4/c1-11(2)13-7-16(22)18(3)5-6-19(4)14(17(13)18)8-15-12(10-21)9-20(19,23)24-15/h9,11,14-16,21-23H,5-8,10H2,1-4H3/t14-,15-,16-,18+,19-,20-/m1/s1

InChI Key

OYNQNDSIVPZDGH-BAIJGVNGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	qjz@nwafu.edu.cn	Northwest A&F University (NWAFU)	Jianzhao Qi	2024-05-01	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)	qjz@nwafu.edu.cn	Northwest A&F University (NWAFU)	Jianzhao Qi	2024-02-26	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	qjz@nwafu.edu.cn	Northwest A&F University (NWAFU)	Jianzhao Qi	2024-02-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.133088507 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.770364305 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
olla		Not Available

Chemical Taxonomy

Classification

Not classified

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	1.87	ChemAxon
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	-0.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.35 m³·mol⁻¹	ChemAxon
Polarizability	37.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Neocyathin E (NP0332581)

MOL for NP0332581 (Neocyathin E)

3D MOL for NP0332581 (Neocyathin E)

3D SDF for NP0332581 (Neocyathin E)

3D-SDF for NP0332581 (Neocyathin E)

PDB for NP0332581 (Neocyathin E)

3D PDB for NP0332581 (Neocyathin E)

SMILES for NP0332581 (Neocyathin E)

INCHI for NP0332581 (Neocyathin E)

Structure for NP0332581 (Neocyathin E)

3D Structure for NP0332581 (Neocyathin E)