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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14043
- Core Entity Id
- 18778
- Source Entity Count
- 1
- Preferred Name
- Centaur x
- Name En
- Pubchem Id
- 5315774
- Smiles Canonical
- C/C=C/C#CC#C/C=C/C=C/C[C@H](CCOC(C)=O)OC(C)=O
- Molecular Formula
- C19H22O4
- Molecular Weight
- 314.3810
- Inchikey
- VFLBRKFVSDXIMN-NOPLWHKLSA-N
- Inchi
- InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3/b5-4+,11-10+,13-12+
- Isomeric Smiles
- C/C=C/C#CC#C/C=C/C=C/CC(CCOC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9567
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4120
- Polar Surface Area
- 52.6000
- Molecular Volume
- 286.7400
- Alogp
- 3.4080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Centaur X
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Centaur X
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Centaur x
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Centaur x
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
祁州一支蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI ZHOU YI ZHI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Horseweed FIeabane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Centaur X2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
centaur x2
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
祁州一支蒿QI ZHOU YI ZHI HAOHorseweed FIeabaneCentaur X2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020085HBIN020086
Npass
NPC294088
Tcmid
307573391
Pub Chem
5315774
Tcmbank
TCMBANKIN012085TCMBANKIN006514TCMBANKIN059424
Etcm Ingredient
Centaur XCentaur X2
Itcmdb Generated
ITX-INGREDIENT-A7F5BF73C09FITX-INGREDIENT-DFAAE4BB4FF7ITX-INGREDIENT-BC222964FB21ITX-INGREDIENT-C38B5249AE7B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
4.10929
Jy
4.28526
Bic
0.79021
Cic
0.60869
Phi
13.0171
Sic
0.86543
Log D
3.408
Sc 0
23
Sc 1
22
Sc 2
24
Alog P
3.408
Chi 0
17.3387
Chi 1
11.0577
Chi 2
8.79098
In Ch I
InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3/b5-4+,11-10+,13-12+
Mol Wt
314.381
Pmi X
87.8101
Energy
85.12
Sc 3 C
3
Sc 3 P
22
Smiles
C([H])(=C([H])\C([H])([H])[H])/C#CC#C\C([H])=C([H])\C([H])=C([H])\C([H])([H])[C@]([H])(C([H])([H])C([H])([H])OC(=O)C([H])([H])[H])OC(C([H])([H])[H])=O
Zagreb
92
Chi 3 C
1.02062
Chi 3 P
5.16451
Chi V 0
13.7958
Chi V 1
7.30365
Chi V 2
4.4218
Kappa 1
23
Kappa 2
16.8438
Kappa 3
18.1818
Mol Log P
2.956700000000001
Sc 3 Ch
0
Alog P Mr
94.747
Chi 3 Ch
0
Dipole X
-14.9238
Dipole Y
-8.37652
Dipole Z
0.19421
Iac Mean
1.34033
In Ch Ikey
VFLBRKFVSDXIMN-NOPLWHKLSA-N
Is Chiral
0
Tcm Name
祁州一支蒿
Admet Bbb
0.069
Chi V 3 C
0.28451
Chi V 3 P
2.36034
Es Sum D O
21.741
Es Sum T N
0
E Adj Equ
225.723
E Adj Mag
268.078
Hba Count
4
Hbd Count
0
Iac Total
60.3153
Jurs Rasa
0.85712
Jurs Rncg
0.18967
Jurs Rncs
3.7801
Jurs Rpcg
0.37302
Jurs Rpcs
3.24345
Jurs Rpsa
0.14287
Jurs Sasa
678.542
Jurs Tasa
581.595
Jurs Tpsa
96.9468
Num Atoms
23
Num Bonds
22
Num Rings
0
Shadow Xy
108.789
Shadow Xz
81.9018
Shadow Yz
25.6916
Shadow Nu
6.42359
Tcm Name2
QI ZHOU YI ZHI HAO
V Adj Equ
218.621
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/1289.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
17.115
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
10.005
Es Sum T Ch
0
Es Sum Ts C
10.897
Kappa 1 Am
20.6
Kappa 2 Am
14.5336
Kappa 3 Am
15.8041
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
10.709
Es Sum Dss C
-0.701
Es Sum S Ch3
4.587
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.185
Jurs Dpsa 3
48.1689
Jurs Fnsa 1
0.73446
Jurs Fnsa 2
-1.22405
Jurs Fnsa 3
-0.05722
Jurs Fpsa 1
0.26553
Jurs Fpsa 2
0.1836
Jurs Fpsa 3
0.01377
Jurs Pnsa 1
498.363
Jurs Pnsa 2
-830.567
Jurs Pnsa 3
-38.8209
Jurs Ppsa 1
180.179
Jurs Ppsa 3
9.34806
Jurs Wnsa 1
338.16
Jurs Wnsa 2
-563.574
Jurs Wnsa 3
-26.3416
Jurs Wpsa 1
122.259
Jurs Wpsa 3
6.34305
Num Pi Bonds
0
Tcm Name En
Horseweed FIeabane
Admet Psa 2 D
52.461
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
2
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
1.236
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.311
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.408
Admet Ext Ppb
-1.37866
Drug Likeness
0.412
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
6
Es Count Dss C
2
Es Count S Ch3
3
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
23
Rad Of Gyration
7.15131
Shadow Xyfrac
0.47371
Shadow Xzfrac
0.74271
Shadow Yzfrac
0.71861
Strain Energy
18.24
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
314.152
Molecular Sasa
594.012
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.6149
Shadow Ylength
8.62876
Shadow Zlength
4.1433
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C#CC#C/C=C/C=C/CC(CCOC(=O)C)OC(=O)C
Molecular Savol
520.067
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.76654
Admet Solubility
-2.975
Canonical Smiles
CC=CC#CC#CC=CC=CCC(CCOC(=O)C)OC(=O)C
Minimized Energy
66.88
Molecular Weight
314.150
Molecular Volume
286.74
Molecular Weight
314.376
Num Macro Chains
0
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
12
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.765
Admet Ext Hepatotoxic
-8.96591
Admet Unknown Alog P98
0
Molecular Surface Area
371.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.138
Admet Ext Ppb Applicability#Md
11.358
Fda Maximum Daily Dose (Fdamdd)
0.898
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2609
Admet Ext Ppb Applicability#Mdpvalue
0.309266
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
9.28626
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.319625
Quantitative Estimate Of Drug Likeness（Qed）
0.412