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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14244
- Core Entity Id
- 19001
- Source Entity Count
- 1
- Preferred Name
- Chinensin
- Name En
- Pubchem Id
- 5315827
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2C(=O)OC5)OCO4)OC
- Molecular Formula
- C21H16O6
- Molecular Weight
- 364.3530
- Inchikey
- PJLRAQVYTOCNHT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H16O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-8H,9-10H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2C(=O)OC5)OCO4)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.9231
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6570
- Polar Surface Area
- 63.2200
- Molecular Volume
- 272.6800
- Alogp
- 3.6010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chinensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chinensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chinensin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chinensin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chinensin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-(3,4-DIMETHOXYPHENYL)-4,6,13-TRIOXATETRACYCLO[7.7.0.0(3),?.0(1)(1),(1)?]HEXADECA-1(16),2,7,9,11(15)-PENTAEN-12-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
31888-76-3
Role
alias
Source
TCMBank
Preferred
No
Name
5-(3,4-dimethoxyphenyl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTIK
Role
alias
Source
TCMBank
Preferred
No
Name
Chinensin
Role
alias
Source
TCMBank
Preferred
No
Name
大金牛草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA JIN NIU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MiIkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-(3,4-DIMETHOXYPHENYL)-4,6,13-TRIOXATETRACYCLO[7.7.0.0(3),?.0(1)(1),(1)?]HEXADECA-1(16),2,7,9,11(15)-PENTAEN-12-ONE31888-76-35-(3,4-dimethoxyphenyl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-oneAC1NSTIK大金牛草DA JIN NIU CAOChinese MiIkwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020322
Npass
NPC231323
Tcmid
3530
Sym Map
SMIT14644
Pub Chem
5315827
Tcmbank
TCMBANKIN013802TCMBANKIN055406
Etcm Ingredient
Chinensin
Itcmdb Generated
ITX-INGREDIENT-C555069805E3ITX-INGREDIENT-B91E377E13E7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63027
Jx
1.78396
Jy
1.86885
Bic
0.67984
Cic
1.12461
Phi
3.81888
Sic
0.76348
Log D
3.601
Sc 0
27
Sc 1
31
Sc 2
46
Type
Other ingredients
Alog P
3.601
Chi 0
18.5432
Chi 1
13.1902
Chi 2
11.9613
In Ch I
InChI=1S/C21H16O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-8H,9-10H2,1-2H3
Mol Wt
364.3530000000002
Pmi X
361.569
Energy
90.47
Sc 3 C
11
Sc 3 P
68
Smiles
COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2C(=O)OC5)OCO4)OC
Zagreb
154
Chi 3 C
1.76067
Chi 3 P
11.1144
Chi V 0
14.8278
Chi V 1
8.4809
Chi V 2
6.35819
Kappa 1
18.9927
Kappa 2
7.67958
Kappa 3
3.23875
Mol Log P
3.923100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.419
Chi 3 Ch
0
Dipole X
-5.96972
Dipole Y
-0.49653
Dipole Z
0.00088
Iac Mean
1.43211
In Ch Ikey
PJLRAQVYTOCNHT-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
大金牛草
Admet Bbb
-0.021
Chi V 3 C
0.74326
Chi V 3 P
4.95002
Es Sum D O
12.48
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
6
Hbd Count
0
Iac Total
61.5809
Jurs Rasa
0.71597
Jurs Rncg
0.16302
Jurs Rncs
2.96939
Jurs Rpcg
0.2643
Jurs Rpcs
2.61728
Jurs Rpsa
0.28402
Jurs Sasa
518.49
Jurs Tasa
371.226
Jurs Tpsa
147.264
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
100.833
Shadow Xz
40.7416
Shadow Yz
33.7115
Shadow Nu
4.22545
Tcm Name2
DA JIN NIU CAO
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/1353.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.99032
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
27.126
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5555
Kappa 2 Am
6.22815
Kappa 3 Am
2.50281
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.422
Es Sum Aa Nh
0
Es Sum Aaa C
1.852
Es Sum Aas C
5.647
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.325
Es Sum S Ch3
3.173
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-8.86943
Jurs Dpsa 3
68.5912
Jurs Fnsa 1
0.50855
Jurs Fnsa 2
-1.08126
Jurs Fnsa 3
-0.08904
Jurs Fpsa 1
0.49144
Jurs Fpsa 2
0.54667
Jurs Fpsa 3
0.04325
Jurs Pnsa 1
263.68
Jurs Pnsa 2
-560.62
Jurs Pnsa 3
-46.1626
Jurs Ppsa 1
254.81
Jurs Ppsa 3
22.4286
Jurs Wnsa 1
136.715
Jurs Wnsa 2
-290.676
Jurs Wnsa 3
-23.9348
Jurs Wpsa 1
132.116
Jurs Wpsa 3
11.629
Num Pi Bonds
0
Tcm Name En
Chinese MiIkwort
Admet Psa 2 D
61.951
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.456
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.601
Admet Ext Ppb
8.91276
Drug Likeness
0.657
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
3.75158
Shadow Xyfrac
0.58726
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.82962
Strain Energy
59.13
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
364.095
Molecular Sasa
549.925
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.373
Shadow Ylength
11.946
Shadow Zlength
3.40152
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2C(=O)OC5)OCO4)OC
Molecular Savol
488.587
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.40307
Admet Solubility
-5.647
Canonical Smiles
COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2C(=O)OC5)OCO4)OC
Minimized Energy
31.34
Molecular Weight
364.090
Molecular Volume
272.68
Molecular Weight
364.3 g/mol
Molecule Formula
C21H16O6
Num Macro Chains
0
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Num Rotatable Bonds
3
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.799
Admet Ext Hepatotoxic
0.744781
Admet Unknown Alog P98
0
Molecular Surface Area
340.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
12.3471
Fda Maximum Daily Dose (Fdamdd)
0.818
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.1752
Admet Ext Ppb Applicability#Mdpvalue
0.040657
Molecular Fractional Polar Surface Area
0.185
Admet Ext Hepatotoxic Applicability#Md
12.3863
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000031
Quantitative Estimate Of Drug Likeness（Qed）
0.657