Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48180
- Core Entity Id
- 91191
- Source Entity Count
- 1
- Preferred Name
- 1-1isolated compounds
- Name En
- Pubchem Id
- Smiles Canonical
- *OC(=O)C1(O*)C[C@@H](O*)C(O*)[C@H](O*)C1
- Molecular Formula
- C7H12O6
- Molecular Weight
- 187.1270
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.4350
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 63.2200
- Molecular Volume
- 243.1800
- Alogp
- -0.4350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-1isolated compounds
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-1isolated compounds
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN027576
Etcm Ingredient
1-1isolated compounds
Itcmdb Generated
ITX-INGREDIENT-8FD17F6F296BITX-INGREDIENT-CA598881A54D
Attributes
Merged source attributes and domain-specific metadata.
Log D
-0.435
Alog P
-0.435
Energy
33.43
Smiles
C(O[*])(=O)C1(O[*])C([H])([H])[C@@]([H])(O[*])C([H])(O[*])[C@]([H])(O[*])C1([H])[H]
37 Flag
37
C Count
7
N Count
0
O Count
6
P Count
0
S Count
0
Alog P Mr
27.169
Is Chiral
0
Tcm Name
苍耳子
Es Sum D O
11.143
Es Sum T N
0
Hba Count
6
Hbd Count
0
Num Atoms
18
Num Bonds
18
Num Rings
1
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/苍耳子/structure/1-1isolated compounds.mol2
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
23.668
Es Sum T Ch
0
Es Sum Ts C
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.331
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Num Pi Bonds
0
Tcm Name En
Xanthium sibiricum
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.992
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.234
Es Sum Sss Nh
0
Es Sum Ssss C
-0.826
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Ext Ppb
-4.13049
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
0
Es Count Dss C
1
Es Count S Ch3
0
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
7
Num Ring Bonds
6
Organic Count
13
Strain Energy
20.05
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
187.024
Molecular Sasa
363.811
Num Metal Atoms
0
Num Rings9 Plus
0
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Molecular Savol
331.051
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.88044
Minimized Energy
13.38
Molecular Weight
192.060
Molecular Volume
243.18
Molecular Weight
187.127
Num Macro Chains
0
Molecular Formula
C7H12O6
Molecular Formula
C7H7*5O6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
2
Molecular Solubility
0.568
Admet Ext Hepatotoxic
-3.8883
Molecular Surface Area
342.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.202
Admet Ext Ppb Applicability#Md
12.1244
Fda Maximum Daily Dose (Fdamdd)
0.077
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0901
Admet Ext Ppb Applicability#Mdpvalue
0.071107
Molecular Fractional Polar Surface Area
0.184
Admet Ext Hepatotoxic Applicability#Md
8.56699
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.673827
Quantitative Estimate Of Drug Likeness（Qed）
0.318