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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47454
- Core Entity Id
- 90465
- Source Entity Count
- 1
- Preferred Name
- artanomalic acid
- Name En
- Pubchem Id
- 162892093
- Smiles Canonical
- C=C(C(C)=O)[C@@H](CCC(C)=O)CC1=C(C)C(=O)CC1=O
- Molecular Formula
- C16H20O4
- Molecular Weight
- 276.3280
- Inchikey
- FXKIBGQZUPCDFY-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C16H20O4/c1-9(17)5-6-13(10(2)12(4)18)7-14-11(3)15(19)8-16(14)20/h13H,2,5-8H2,1,3-4H3/t13-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.8030
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 68.2800
- Molecular Volume
- 240.4400
- Alogp
- 1.8030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
artanomalic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
artanomalic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刘寄奴Herba Artemisiae Anomalae8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN025239
Etcm Ingredient
artanomalic acid
Itcmdb Generated
ITX-INGREDIENT-035E20D65D71ITX-INGREDIENT-F1D2A0E55942
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.4037
Jx
2.85947
Jy
2.94011
Bic
0.72412
Cic
0.91822
Phi
5.309
Sic
0.78754
Log D
2.273
Sc 0
20
Sc 1
20
Sc 2
28
Alog P
1.803
Chi 0
15.4472
Chi 1
9.23495
Chi 2
8.78335
Pmi X
257.176
Energy
26.28
Sc 3 C
8
Sc 3 P
33
Smiles
C1(=O)C(C([H])([H])[H])=C(C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])C(=C([H])[H])C(=O)C([H])([H])[H])C(=O)C1([H])[H]
Zagreb
96
37 Flag
37
Chi 3 C
1.90063
Chi 3 P
6.53224
Chi V 0
12.2459
Chi V 1
6.68943
Chi V 2
5.34984
C Count
16
Kappa 1
18.05
Kappa 2
7.85204
Kappa 3
5.05785
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
76.488
Chi 3 Ch
0
Dipole X
0.56879
Dipole Y
1.21403
Dipole Z
-0.70375
Iac Mean
1.36096
Is Chiral
0
Tcm Name
刘寄奴
Admet Bbb
-0.692
Chi V 3 C
0.85052
Chi V 3 P
3.76901
Es Sum D O
45.914
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
4
Hbd Count
0
Iac Total
54.4386
Jurs Rasa
0.72099
Jurs Rncg
0.21551
Jurs Rncs
7.48179
Jurs Rpcg
0.23789
Jurs Rpcs
1.83862
Jurs Rpsa
0.279
Jurs Sasa
483.883
Jurs Tasa
348.878
Jurs Tpsa
135.004
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
82.1136
Shadow Xz
44.1907
Shadow Yz
38.0395
Shadow Nu
2.87973
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/artanomalic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.51415
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.2151
Kappa 2 Am
6.54823
Kappa 3 Am
4.07743
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
4
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
3.763
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.962
Es Sum S Ch3
4.55
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.5
Jurs Dpsa 3
53.9434
Jurs Fnsa 1
0.7981
Jurs Fnsa 2
-1.11095
Jurs Fnsa 3
-0.0959
Jurs Fpsa 1
0.20189
Jurs Fpsa 2
0.1413
Jurs Fpsa 3
0.01558
Jurs Pnsa 1
386.191
Jurs Pnsa 2
-537.565
Jurs Pnsa 3
-46.4014
Jurs Ppsa 1
97.6912
Jurs Ppsa 3
7.54194
Jurs Wnsa 1
186.871
Jurs Wnsa 2
-260.118
Jurs Wnsa 3
-22.4529
Jurs Wpsa 1
47.2711
Jurs Wpsa 3
3.64941
Num Pi Bonds
0
Tcm Name En
Herba Artemisiae Anomalae
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
69.203
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.062
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.254
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
1.803
Admet Ext Ppb
0.151951
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
7
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
5
Organic Count
20
Rad Of Gyration
3.18671
Shadow Xyfrac
0.57034
Shadow Xzfrac
0.74769
Shadow Yzfrac
0.76086
Strain Energy
6.94
Es Count Ss Ch2
4
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
276.136
Molecular Sasa
477.022
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0461
Shadow Ylength
11.0356
Shadow Zlength
4.5303
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Molecular Savol
415.928
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.139174
Admet Solubility
-2.569
Minimized Energy
19.34
Molecular Weight
276.140
Molecular Volume
240.44
Molecular Weight
276.328
Num Macro Chains
0
Molecular Formula
C16H20O4
Molecular Formula
C16H20O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
124.008
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.298
Admet Ext Hepatotoxic
-5.40397
Admet Unknown Alog P98
0
Molecular Surface Area
311.89
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
68.28
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.259
Admet Ext Ppb Applicability#Md
9.51973
Fda Maximum Daily Dose (Fdamdd)
0.888
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.35387
Admet Ext Ppb Applicability#Mdpvalue
0.975991
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
8.90325
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.270377
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.506157
Quantitative Estimate Of Drug Likeness（Qed）
0.438