NP-MRD: Showing NP-Card for Tetrahydro tanshinone I (NP0140495)

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Record Information

Version

2.0

Created at

2022-06-29 21:37:12 UTC

Updated at

2022-06-29 21:37:12 UTC

NP-MRD ID

NP0140495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetrahydro tanshinone I

Description

Tetrahydro tanshinone I belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. Based on a literature review very few articles have been published on Tetrahydro tanshinone I.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.1465    1.4381   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.7093   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.1619    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -0.5544    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.6742    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -0.0341    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.6256   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    1.2155   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    1.1225   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    0.4549   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -0.1316    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -0.8199    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -1.3580    2.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.8659    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.4564    2.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -0.2291    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.3746   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.9117   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    0.0832   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751   -0.0902    0.3319 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9317   -1.3169    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    0.8031   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    1.6159   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.4286   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976    0.2592   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -1.6049    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.1186    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -0.2117    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.7871    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.7289   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    1.5626   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -0.8978   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    0.5893   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    0.8410    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -2.1557    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -1.0739    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.5453    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 14  1  0
 14 15  2  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 16 20  1  0
  6 11  1  0
 10 17  1  0
  2  7  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 20 34  1  1
 19 32  1  0
 19 33  1  0
  9 31  1  0
  8 30  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
  3 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306292223372D          

 21 24  0  0  1  0            999 V2000
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3/t10-/m0/s1

> <INCHI_KEY>
AZIUYJPOBCMPON-JTQLQIEISA-N

> <FORMULA>
C18H16O3

> <MOLECULAR_WEIGHT>
280.323

> <EXACT_MASS>
280.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.816389681079148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(14R)-6,14-dimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),5,8,11(15)-pentaene-16,17-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.3249972379999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.860563011207204

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
82.7864

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14R)-6,14-dimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),5,8,11(15)-pentaene-16,17-dione

> <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       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.090   2.079   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.287   3.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₃

Average Mass

280.3230 Da

Monoisotopic Mass

280.10994 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCC=C2C

InChI Identifier

InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3/t10-/m0/s1

InChI Key

AZIUYJPOBCMPON-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, 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 tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tanshinones, isotanshinones, and derivatives

Alternative Parents

Substituents

Tanshinone skeleton
11-oxosteroid
12-oxosteroid
Oxosteroid
Delta-7-steroid
15-oxasteroid
Steroid
Phenanthrene
Naphthofuran
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Vinylogous ester
Dihydrofuran
Ketone
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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

57257159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tetrahydro tanshinone I (NP0140495)

MOL for NP0140495 (Tetrahydro tanshinone I)

3D MOL for NP0140495 (Tetrahydro tanshinone I)

3D SDF for NP0140495 (Tetrahydro tanshinone I)

3D-SDF for NP0140495 (Tetrahydro tanshinone I)

PDB for NP0140495 (Tetrahydro tanshinone I)

3D PDB for NP0140495 (Tetrahydro tanshinone I)

SMILES for NP0140495 (Tetrahydro tanshinone I)

INCHI for NP0140495 (Tetrahydro tanshinone I)

Structure for NP0140495 (Tetrahydro tanshinone I)

3D Structure for NP0140495 (Tetrahydro tanshinone I)