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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42671
- Core Entity Id
- 85682
- Source Entity Count
- 1
- Preferred Name
- artanomalide C
- Name En
- Pubchem Id
- 44627811
- Smiles Canonical
- C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C(=O)C=C(C)[C@@]12O
- Molecular Formula
- C15H18O5
- Molecular Weight
- 278.3000
- Inchikey
- VXENIKHPXCFDEG-XTRIDRKHSA-N
- Inchi
- InChI=1S/C15H18O5/c1-7-6-10(16)11-14(3,18)5-4-9-8(2)13(17)20-12(9)15(7,11)19/h6,9,11-12,18-19H,2,4-5H2,1,3H3/t9-,11-,12-,14-,15+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.7410
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 83.8300
- Molecular Volume
- 225.0000
- Alogp
- 0.7410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
artanomalide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
artanomalide C
Role
preferred
Source
ETCM_v2
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
TCMBANKIN008811
Etcm Ingredient
artanomalide C
Itcmdb Generated
ITX-INGREDIENT-2DC9D0B5A53BITX-INGREDIENT-A41A7C65836C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.09861
Jy
2.18832
Bic
0.76252
Cic
0.73774
Phi
2.64781
Sic
0.8293
Log D
0.741
Sc 0
20
Sc 1
22
Sc 2
37
Alog P
0.741
Chi 0
14.8699
Chi 1
9.19223
Chi 2
9.82743
Pmi X
142.711
Energy
64.08
Sc 3 C
15
Sc 3 P
54
Smiles
C1(=O)[C@]([C@@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])([H])[C@]3(O[H])C(C([H])([H])[H])=C1[H]
Zagreb
118
37 Flag
37
Chi 3 C
2.85194
Chi 3 P
8.50466
Chi V 0
11.5499
Chi V 1
6.7647
Chi V 2
6.34156
C Count
15
Kappa 1
14.9174
Kappa 2
4.49671
Kappa 3
1.88888
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
70.732
Chi 3 Ch
0
Dipole X
-1.17388
Dipole Y
-0.93062
Dipole Z
0.138
Iac Mean
1.42498
Is Chiral
0
Tcm Name
刘寄奴
Admet Bbb
-1.273
Chi V 3 C
1.48376
Chi V 3 P
5.04145
Es Sum D O
23.918
Es Sum T N
0
E Adj Equ
298.643
E Adj Mag
459.5
Hba Count
3
Hbd Count
0
Iac Total
54.1496
Jurs Rasa
0.6242
Jurs Rncg
0.20363
Jurs Rncs
4.80014
Jurs Rpcg
0.32421
Jurs Rpcs
2.89735
Jurs Rpsa
0.37579
Jurs Sasa
413.248
Jurs Tasa
257.95
Jurs Tpsa
155.298
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
65.685
Shadow Xz
41.8539
Shadow Yz
39.7557
Shadow Nu
1.60963
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/artanomalide C.mol2
Chi V 3 Ch
0
Dipole Mag
1.50435
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
21.704
Es Sum Ss O
5.293
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6725
Kappa 2 Am
3.87319
Kappa 3 Am
1.57656
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
3.726
Es Sum Dds N
0
Es Sum Ds Ch
1.343
Es Sum Dss C
-0.093
Es Sum S Ch3
3.184
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-349.968
Jurs Dpsa 3
61.4964
Jurs Fnsa 1
0.92343
Jurs Fnsa 2
-1.76522
Jurs Fnsa 3
-0.1381
Jurs Fpsa 1
0.07656
Jurs Fpsa 2
0.06818
Jurs Fpsa 3
0.01071
Jurs Pnsa 1
381.608
Jurs Pnsa 2
-729.47
Jurs Pnsa 3
-57.0677
Jurs Ppsa 1
31.6399
Jurs Ppsa 3
4.42869
Jurs Wnsa 1
157.699
Jurs Wnsa 2
-301.452
Jurs Wnsa 3
-23.5831
Jurs Wpsa 1
13.0751
Jurs Wpsa 3
1.83014
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
85.162
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.769
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.203
Es Sum Sss Nh
0
Es Sum Ssss C
-2.979
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
0.741
Admet Ext Ppb
-1.9992
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
1
Es Count Dss C
4
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.27682
Shadow Xyfrac
0.68165
Shadow Xzfrac
0.62092
Shadow Yzfrac
0.66408
Strain Energy
13.72
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
278.115
Molecular Sasa
414.258
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4163
Shadow Ylength
9.25103
Shadow Zlength
6.47118
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Molecular Savol
361.808
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.99481
Admet Solubility
-2.11
Minimized Energy
50.36
Molecular Weight
278.120
Molecular Volume
225
Molecular Weight
278.3
Num Macro Chains
0
Molecular Formula
C15H18O5
Molecular Formula
C15H18O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.934
Admet Ext Hepatotoxic
-2.38852
Admet Unknown Alog P98
0
Molecular Surface Area
275.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.355
Admet Ext Ppb Applicability#Md
12.1757
Fda Maximum Daily Dose (Fdamdd)
0.117
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.89083
Admet Ext Ppb Applicability#Mdpvalue
0.062854
Molecular Fractional Polar Surface Area
0.304
Admet Ext Hepatotoxic Applicability#Md
10.6807
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.432202
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016272
Quantitative Estimate Of Drug Likeness（Qed）
0.498