NP-MRD: Showing NP-Card for Talarotetramate E (NP0351107)

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Record Information

Version

2.0

Created at

2025-06-03 06:03:13 UTC

Updated at

2025-07-24 17:37:59 UTC

NP-MRD ID

NP0351107

Natural Product DOI

https://doi.org/10.57994/4096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarotetramate E

Description

Based on a literature review very few articles have been published on Talarotetramate E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162308272D          

 30 32  0  0  1  0            999 V2000
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4681    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END


  Mrv2104 03162308272D          

 30 32  0  0  1  0            999 V2000
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4681    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@H](C)C[C@@]1(C)C=C(C)[C@H]([C@H]2C(=O)[C@H]1CC(=O)NC1=O)C(\C)=C\[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO3/c1-7-14(2)10-16(4)21-17(5)13-25(6)12-15(3)8-9-19(25)22(21)23(28)18-11-20(27)26-24(18)29/h10,13-15,18-19,21-22H,7-9,11-12H2,1-6H3,(H,26,27,29)/b16-10+/t14-,15+,18+,19-,21+,22-,25-/m0/s1

> <INCHI_KEY>
FPECSQBTCQIHCO-MAGGXNCOSA-N

> <FORMULA>
C25H37NO3

> <MOLECULAR_WEIGHT>
399.575

> <EXACT_MASS>
399.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99315477404447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4S)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]pyrrolidine-2,5-dione

> <JCHEM_LOGP>
4.886042975666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.229350514444441

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.150068497084057

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4337471523921925

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
117.14549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4S)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.741   1.684   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.771   2.828   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.001   4.162   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.495   3.842   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.350   4.872   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.303   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   23                                             
CONECT   16   15                                                            
CONECT   17   15    3   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24    2   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
Talarotetramic acid e	Generator

Chemical Formula

C₂₅H₃₇NO₃

Average Mass

399.5750 Da

Monoisotopic Mass

399.27734 Da

IUPAC Name

(3R)-3-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4S)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]pyrrolidine-2,5-dione

Traditional Name

(3R)-3-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4S)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]pyrrolidine-2,5-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@H](C)C[C@@]1(C)C=C(C)[C@H]([C@H]2C(=O)[C@H]1CC(=O)NC1=O)C(\C)=C\[C@@H](C)CC

InChI Identifier

InChI=1S/C25H37NO3/c1-7-14(2)10-16(4)21-17(5)13-25(6)12-15(3)8-9-19(25)22(21)23(28)18-11-20(27)26-24(18)29/h10,13-15,18-19,21-22H,7-9,11-12H2,1-6H3,(H,26,27,29)/b16-10+/t14-,15+,18+,19-,21+,22-,25-/m0/s1

InChI Key

FPECSQBTCQIHCO-MAGGXNCOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	4.89	ChemAxon
pKa (Strongest Acidic)	8.15	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.15 m³·mol⁻¹	ChemAxon
Polarizability	45.99 Å³	ChemAxon
Number of Rings	3	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

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

Showing NP-Card for Talarotetramate E (NP0351107)

MOL for NP0351107 (Talarotetramate E)

3D MOL for NP0351107 (Talarotetramate E)

3D SDF for NP0351107 (Talarotetramate E)

3D-SDF for NP0351107 (Talarotetramate E)

PDB for NP0351107 (Talarotetramate E)

3D PDB for NP0351107 (Talarotetramate E)

SMILES for NP0351107 (Talarotetramate E)

INCHI for NP0351107 (Talarotetramate E)

Structure for NP0351107 (Talarotetramate E)

3D Structure for NP0351107 (Talarotetramate E)