Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8791
- Core Entity Id
- 12940
- Source Entity Count
- 1
- Preferred Name
- 8beta-ethoxy atractylenolide iii
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C18H26O3
- Molecular Weight
- 290.4400
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 22.5420
- Mol Logp
- 3.8870
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 35.5300
- Molecular Volume
- 259.6500
- Alogp
- 3.8870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Beta-Ethoxy Atractylenolide Iii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8-Beta-Ethoxy Atractylenolide Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-beta-Ethoxy atractylenolide III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-beta-Ethoxy atractylenolide III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-beta-ethoxy atractylenolide iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-beta-ethoxy atractylenolide iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-beta-ethoxy atractylenolide iii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-Beta-Ethoxy Atractylenolide Iii
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013661HBIN013662
Tcmid
257567395
Tcmsp
MOL005634
Sym Map
SMIT07360SMIT15321
Tcmbank
TCMBANKIN044356
Etcm Ingredient
8-beta-Ethoxy atractylenolide III
Itcmdb Generated
ITX-INGREDIENT-0C477210AB45
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52257
Jx
2.0554
Jy
2.12604
Bic
0.74941
Cic
0.86974
Phi
3.2333
Sic
0.80198
Log D
3.887
Sc 0
21
Sc 1
23
Sc 2
38
Type
Other ingredients
Alog P
3.887
Chi 0
15.4663
Chi 1
9.77923
Chi 2
9.91169
Pmi X
140.084
Energy
29.74
Sc 3 C
16
Sc 3 P
56
Zagreb
122
Chi 3 C
2.71577
Chi 3 P
9.01352
Chi V 0
13.6745
Chi V 1
8.03715
Chi V 2
7.38242
Kappa 1
15.879
Kappa 2
5
Kappa 3
2.06632
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.478
Chi 3 Ch
0
Dipole X
-4.46311
Dipole Y
-2.71363
Dipole Z
-1.13911
Iac Mean
1.25618
Is Chiral
0
Ob Score
22.54222.54239222.54239212
Suppress
0
Admet Bbb
0.491
Chi V 3 C
1.92047
Chi V 3 P
6.32646
Es Sum D O
12.133
Es Sum T N
0
E Adj Equ
314.101
E Adj Mag
474.842
Hba Count
3
Hbd Count
0
Iac Total
59.0407
Jurs Rasa
0.82749
Jurs Rncg
0.24629
Jurs Rncs
2.37509
Jurs Rpcg
0.50362
Jurs Rpcs
3.89241
Jurs Rpsa
0.1725
Jurs Sasa
449.78
Jurs Tasa
372.192
Jurs Tpsa
77.5881
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
70.5484
Shadow Xz
48.208
Shadow Yz
42.4301
Shadow Nu
1.89063
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2903.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.34608
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
11.734
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9846
Kappa 2 Am
4.53128
Kappa 3 Am
1.83226
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
4.353
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.901
Es Sum S Ch3
8.461
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-337.712
Jurs Dpsa 3
39.918
Jurs Fnsa 1
0.87541
Jurs Fnsa 2
-1.22949
Jurs Fnsa 3
-0.07984
Jurs Fpsa 1
0.12458
Jurs Fpsa 2
0.07205
Jurs Fpsa 3
0.00891
Jurs Pnsa 1
393.746
Jurs Pnsa 2
-553
Jurs Pnsa 3
-35.9068
Jurs Ppsa 1
56.0341
Jurs Ppsa 3
4.01124
Jurs Wnsa 1
177.099
Jurs Wnsa 2
-248.728
Jurs Wnsa 3
-16.1501
Jurs Wpsa 1
25.203
Jurs Wpsa 3
1.80417
Num Pi Bonds
0
Admet Psa 2 D
35.16
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
0
Es Sum Ss Ch2
5.536
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.705
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.888
Admet Ext Ppb
2.35395
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
4
Es Count S Ch3
4
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
26
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
2.45783
Shadow Xyfrac
0.59847
Shadow Xzfrac
0.68909
Shadow Yzfrac
0.68052
Strain Energy
8.6
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
290.188
Molecular Sasa
474.765
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5007
Shadow Ylength
10.2499
Shadow Zlength
6.08294
Admet Bbb Level
1
Molecular Savol
406.187
Molecule Weight
290.44
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
2.1447
Admet Solubility
-5.476
Minimized Energy
21.14
Molecular Weight
290.190
Molecular Volume
259.65
Molecular Weight
290.44
Num Macro Chains
0
Molecular Formula
C18H26O3
Molecular Formula
C18H26O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.188
Admet Ext Hepatotoxic
-5.65794
Admet Unknown Alog P98
0
Molecular Surface Area
326.26
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.117
Admet Ext Ppb Applicability#Md
10.8846
Fda Maximum Daily Dose (Fdamdd)
0.323
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2391
Admet Ext Ppb Applicability#Mdpvalue
0.547113
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
11.0102
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.08156
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005999
Quantitative Estimate Of Drug Likeness（Qed）
0.566