NP-MRD: Showing NP-Card for Neocryptotanshinone (NP0141005)

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Record Information

Version

2.0

Created at

2022-06-29 22:02:54 UTC

Updated at

2022-06-29 22:02:54 UTC

NP-MRD ID

NP0141005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neocryptotanshinone

Description

Neocryptotanshinone belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones. Neocryptotanshinone was first documented in 2018 (PMID: 29787993). Based on a literature review a small amount of articles have been published on Neocryptotanshinone (PMID: 33456482) (PMID: 35341135) (PMID: 32521487) (PMID: 29414910).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.9681    0.6866   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    0.1916    0.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8435    1.0356    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    0.9660    1.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    0.0300    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.5817    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    1.3729    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    0.4142    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    1.0287    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    0.8599    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    0.0932    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -0.5333   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.3510   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.0052   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -1.6950   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -0.7953   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -1.3557   -1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.3081   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -2.3029   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -1.4984   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -0.1305    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    0.0938    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    0.9696   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.1594   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    1.3634   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.2700   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -0.8262    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580    0.5166    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    2.0965    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939    0.2047    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    2.3716    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    1.6284    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    1.3426    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -1.6523   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -0.5657   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -3.0336   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -2.7962    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076   -2.0973    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -1.3951   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626   -0.3807    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    1.1834    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -0.3477    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686    0.6116   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    1.5927   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    1.7241    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 16  5  1  0
 18 12  1  0
  9  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  1
  3 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
 10 33  1  0
  9 32  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 20 38  1  0
 20 39  1  0
 19 36  1  0
 19 37  1  0
 18 34  1  0
 18 35  1  0
M  END


  Mrv1652306302200022D          

 23 25  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   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
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CO)C1=C(O)C2=C(C(=O)C1=O)C1=C(C=C2)C(C)(C)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
LGZFJHSOBYVDLA-JTQLQIEISA-N

> <FORMULA>
C19H22O4

> <MOLECULAR_WEIGHT>
314.381

> <EXACT_MASS>
314.151809188

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.344   2.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   21                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   17   18                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    9                                                       
CONECT   17   13                                                            
CONECT   18   13                                                            
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    5   22                                                  
CONECT   22   21                                                            
CONECT   23    6                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₄

Average Mass

314.3810 Da

Monoisotopic Mass

314.15181 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](CO)C1=C(O)C2=C(C(=O)C1=O)C1=C(C=C2)C(C)(C)CCC1

InChI Identifier

InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3/t10-/m0/s1

InChI Key

LGZFJHSOBYVDLA-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
Phenanthrol
Hydrophenanthrene
Phenanthrene
Naphthoquinone
1-naphthol
Naphthalene
Tetralin
Aryl ketone
Quinone
Benzenoid
Vinylogous acid
Ketone
Cyclic ketone
Enol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00037545

Chemspider ID

345585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

389888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang F, Liu Y, Zheng S, Dang B, Wang J, Zhang Z: Pharmacological Network Reveals the Active Mechanism of Qi-Replenishing, Spleen-Strengthening, Phlegm-Dispelling, and Blood-Nourishing Fufang on Coronary Heart Disease. Evid Based Complement Alternat Med. 2020 Dec 29;2020:1062325. doi: 10.1155/2020/1062325. eCollection 2020. [PubMed:33456482 ]
Zeng P, Liu W, Zhang S, Du S, Fan Y, Zhao L, Wang A: Integrated Network Pharmacology and Mice Model to Investigate Qing Zao Fang for Treating Sjogren's Syndrome. Evid Based Complement Alternat Med. 2022 Jan 10;2022:3690016. doi: 10.1155/2022/3690016. eCollection 2022. [PubMed:35341135 ]
Duan S, Niu L, Yin T, Li L, Gao S, Yuan D, Hu M: A novel strategy for screening bioavailable quality markers of traditional Chinese medicine by integrating intestinal absorption and network pharmacology: Application to Wu Ji Bai Feng Pill. Phytomedicine. 2020 May 16;76:153226. doi: 10.1016/j.phymed.2020.153226. [PubMed:32521487 ]
Yun WJ, Yao ZH, Fan CL, Qin ZF, Tang XY, Gao MX, Dai Y, Yao XS: Systematic screening and characterization of Qi-Li-Qiang-Xin capsule-related xenobiotics in rats by ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2018 Jul 15;1090:56-64. doi: 10.1016/j.jchromb.2018.05.014. Epub 2018 May 12. [PubMed:29787993 ]
Li S, Wang N, Hong M, Tan HY, Pan G, Feng Y: Hepatoprotective Effects of a Functional Formula of Three Chinese Medicinal Herbs: Experimental Evidence and Network Pharmacology-Based Identification of Mechanism of Action and Potential Bioactive Components. Molecules. 2018 Feb 7;23(2). pii: molecules23020352. doi: 10.3390/molecules23020352. [PubMed:29414910 ]

Showing NP-Card for Neocryptotanshinone (NP0141005)

MOL for NP0141005 (Neocryptotanshinone)

3D MOL for NP0141005 (Neocryptotanshinone)

3D SDF for NP0141005 (Neocryptotanshinone)

3D-SDF for NP0141005 (Neocryptotanshinone)

PDB for NP0141005 (Neocryptotanshinone)

3D PDB for NP0141005 (Neocryptotanshinone)

SMILES for NP0141005 (Neocryptotanshinone)

INCHI for NP0141005 (Neocryptotanshinone)

Structure for NP0141005 (Neocryptotanshinone)

3D Structure for NP0141005 (Neocryptotanshinone)