NP-MRD: Showing NP-Card for Oteromycin (NP0140370)

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Record Information

Version

2.0

Created at

2022-06-29 21:30:59 UTC

Updated at

2022-06-29 21:30:59 UTC

NP-MRD ID

NP0140370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oteromycin

Description

Oteromycin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Oteromycin was first documented in 2004 (PMID: 15575782). Based on a literature review very few articles have been published on Oteromycin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223312D          

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 13 20  1  1  0  0  0
  9 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=CC(O)(CC2=CC=CC=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO3/c1-7-20(2)15-22(4)27-23(5)17-31(6)16-21(3)13-14-26(31)28(27)29(34)25-19-32(36,33-30(25)35)18-24-11-9-8-10-12-24/h7-12,15,17,19,21,26-28,36H,13-14,16,18H2,1-6H3,(H,33,35)/b20-7+,22-15+/t21-,26+,27-,28+,31+,32?/m1/s1

> <INCHI_KEY>
LERBUEGMFSDFOI-HCROWJKFSA-N

> <FORMULA>
C32H41NO3

> <MOLECULAR_WEIGHT>
487.684

> <EXACT_MASS>
487.308644184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.634559598060605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-benzyl-5-hydroxy-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.555136802333334

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32598274487453

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.89470153133636

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4879165680940005

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
149.30939999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-benzyl-5-hydroxy-1H-pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.408   1.684   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.438   2.828   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.668   4.162   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.162   3.842   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.018   4.872   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.694   1.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.094   2.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.239   4.110   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.639   4.751   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.894   3.859   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.749   2.326   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.349   1.685   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.852   3.440   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16   19                                             
CONECT   16   15   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17                                                            
CONECT   19   15                                                            
CONECT   20   13                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29   36                                             
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   25                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₃

Average Mass

487.6840 Da

Monoisotopic Mass

487.30864 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(/C)\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=CC(O)(CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C32H41NO3/c1-7-20(2)15-22(4)27-23(5)17-31(6)16-21(3)13-14-26(31)28(27)29(34)25-19-32(36,33-30(25)35)18-24-11-9-8-10-12-24/h7-12,15,17,19,21,26-28,36H,13-14,16,18H2,1-6H3,(H,33,35)/b20-7+,22-15+/t21-,26+,27-,28+,31+,32?/m1/s1

InChI Key

LERBUEGMFSDFOI-HCROWJKFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Monocyclic benzene moiety
Benzenoid
Pyrroline
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Alkanolamine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

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

4977136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6475379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Snider BB, Neubert BJ: A novel biomimetic route to the 3-acyl-5-hydroxy-3-pyrrolin-2-one and 3-acyl-3,4-epoxy-5-hydroxypyrrolidin-2-one ring systems. J Org Chem. 2004 Dec 10;69(25):8952-5. doi: 10.1021/jo048605r. [PubMed:15575782 ]

Showing NP-Card for Oteromycin (NP0140370)

MOL for NP0140370 (Oteromycin)

3D MOL for NP0140370 (Oteromycin)

3D SDF for NP0140370 (Oteromycin)

3D-SDF for NP0140370 (Oteromycin)

PDB for NP0140370 (Oteromycin)

3D PDB for NP0140370 (Oteromycin)

SMILES for NP0140370 (Oteromycin)

INCHI for NP0140370 (Oteromycin)

Structure for NP0140370 (Oteromycin)

3D Structure for NP0140370 (Oteromycin)