NP-MRD: Showing NP-Card for Tripartin (NP0011657)

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Record Information

Version

1.0

Created at

2021-01-05 21:16:55 UTC

Updated at

2021-07-15 17:09:33 UTC

NP-MRD ID

NP0011657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tripartin

Provided By

NPAtlas

Description

Tripartin belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Tripartin is found in Streptomyces sp. It was first documented in 2013 (PMID: 23550720). Based on a literature review very few articles have been published on Tripartin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116573D          

 24 25  0  0  0  0            999 V2000
   -0.5409   -2.8599   -1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -1.8599   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.2952   -0.3458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4792    0.1891   -0.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8688    0.8823   -1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    0.7822    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9201    0.6369    0.8325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -0.0722    2.4054 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.1620   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    1.1431    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    2.3713    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.9056    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.3027   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -0.5660   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.2619   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.0544   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -1.7170    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -1.4609   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.8102   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    1.8516    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    3.0840    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    1.6888    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    0.1508    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -2.2078   -0.8089 H   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  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  1  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C(=O)C([H])([H])[C@@]2(O[H])C([H])(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H8Cl2O4/c11-9(12)10(16)3-7(15)5-1-4(13)2-6(14)8(5)10/h1-2,9,13-14,16H,3H2/t10-/m0/s1

> <INCHI_KEY>
MSZOGTOYLFZMMQ-JTQLQIEISA-N

> <FORMULA>
C10H8Cl2O4

> <MOLECULAR_WEIGHT>
263.07

> <EXACT_MASS>
261.9799641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.92969432178996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-(dichloromethyl)-3,4,6-trihydroxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.4114805736666667

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.255268827006903

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.72981063787674

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151442147342213

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
59.336000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(dichloromethyl)-3,4,6-trihydroxy-2H-inden-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.541  -2.860  -1.738  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.637  -1.860  -0.972  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.861  -1.295  -0.346  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.479   0.189  -0.285  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.869   0.882  -1.403  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.162   0.782   0.924  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -3.920   0.637   0.833  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      -1.612  -0.072   2.405  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      -0.015   0.162  -0.150  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.856   1.143   0.305  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.337   2.371   0.712  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.225   0.906   0.354  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.753  -0.303  -0.045  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.124  -0.566  -0.006  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.871  -1.262  -0.493  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.488  -1.054  -0.555  0.00  0.00           C+0
HETATM   17  H   UNK     0      -1.911  -1.717   0.679  0.00  0.00           H+0
HETATM   18  H   UNK     0      -2.769  -1.461  -0.938  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.819   0.810  -1.603  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.921   1.852   1.051  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.978   3.084   1.043  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.881   1.689   0.713  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.752   0.151   0.326  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.250  -2.208  -0.809  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   17   18                                             
CONECT    4    3    5    6    9                                             
CONECT    5    4   19                                                       
CONECT    6    4    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   21                                                       
CONECT   12   10   13   22                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   23                                                       
CONECT   15   13   16   24                                                  
CONECT   16   15    2    9                                                  
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₀H₈Cl₂O₄

Average Mass

263.0700 Da

Monoisotopic Mass

261.97996 Da

IUPAC Name

(3S)-3-(dichloromethyl)-3,4,6-trihydroxy-2,3-dihydro-1H-inden-1-one

Traditional Name

(3S)-3-(dichloromethyl)-3,4,6-trihydroxy-2H-inden-1-one

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(=C1)C(=O)C[C@@]2(O)C(Cl)Cl

InChI Identifier

InChI=1S/C10H8Cl2O4/c11-9(12)10(16)3-7(15)5-1-4(13)2-6(14)8(5)10/h1-2,9,13-14,16H,3H2/t10-/m0/s1

InChI Key

MSZOGTOYLFZMMQ-JTQLQIEISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	23550720

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Tertiary alcohol
Chlorohydrin
Halohydrin
Ketone
Polyol
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Organic oxygen compound
Alkyl chloride
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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
logP	1.66	ALOGPS
logP	1.41	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.34 m³·mol⁻¹	ChemAxon
Polarizability	22.93 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA014092

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29355699

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71681128

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim SH, Kwon SH, Park SH, Lee JK, Bang HS, Nam SJ, Kwon HC, Shin J, Oh DC: Tripartin, a histone demethylase inhibitor from a bacterium associated with a dung beetle larva. Org Lett. 2013 Apr 19;15(8):1834-7. doi: 10.1021/ol4004417. Epub 2013 Apr 3. [PubMed:23550720 ]

Showing NP-Card for Tripartin (NP0011657)

MOL for NP0011657 (Tripartin)

3D MOL for NP0011657 (Tripartin)

3D SDF for NP0011657 (Tripartin)

3D-SDF for NP0011657 (Tripartin)

PDB for NP0011657 (Tripartin)

3D PDB for NP0011657 (Tripartin)

SMILES for NP0011657 (Tripartin)

INCHI for NP0011657 (Tripartin)

Structure for NP0011657 (Tripartin)

3D Structure for NP0011657 (Tripartin)